Bromobenzene

Athanor · official

C₆H₅Br · 157.01 g/mol

Also called phenyl bromide, Grignard precursor

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

WarningFlammable liquid and vapor · Causes skin irritation · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: bromobenzene
Synonyms: phenyl bromide, Grignard precursor, Monobromobenzene
+ 37 more
Phenyl bromide, Benzene, bromo-, C6H5Br, PhBr, NCI-C55492, BROMO-BENZENE, DTXSID5024637, CO4D5J547L, NSC-6529, CHEBI:3179, DTXCID304637, RefChem:5616, 203-623-8, 1-Bromobenzene, 4-bromobenzene, Phenylbromide, Pirfenidone EP Impurity D, BR1026, MFCD00000055, Bromobenzene 100 microg/mL in Methanol, BROMOBENZOL, bromo benzene, 3-bromobenzene, HSDB 47, SMR000112021, CCRIS 5887, NSC 6529, EINECS 203-623-8, UN2514, brombenzene, brombenzol, bromobezene, UNII-CO4D5J547L, AI3-09059, 2-Bromobenzene, 1-bromo-benzene, 1-Bromobenzene; Bromobenzene; Bromobenzol; Monobromobenzene; NSC 6529; Phenyl bromide
Molecular formula: C₆H₅Br
Empirical formula: C₆H₅Br
Molecular weight: 157.01 g/mol
Exact mass: 155.95746
CAS number: 108-86-1
PubChem CID: 7961
Canonical SMILES: C1=CC=C(C=C1)Br
Isomeric SMILES: C1=CC=C(C=C1)Br
InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Heavy, mobile, colorless liquid[3]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Mobile clear colorless liquid with a pungent odor. Flash point 124 °F. Denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. A skin irritant. [1] CAMEO Chemicals
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown Heavy, mobile, colorless liquid [3] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 170
Odor: Pungent odor[3]
Melting point: -30.72 °C[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
−31 °C -24 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−30.7 °C -30.7 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
−30.7 °Cshown -30.72 °C [4] PAC Chemical Database, U.S. Department of Energy
Boiling point: 156.06 °C @760 [mmHg][4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
156 °C 313 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
156.2 °C 156.2 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
156.1 °Cshown 156.06 °C @760 [mm Hg] [4] PAC Chemical Database, U.S. Department of Energy
Density: 1.495 @ 20°C[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
– 1.49 at 77 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 1.5 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 1.495 @ 20°C [4] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml at 25 °C: 0.04[2]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 68.9 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Miscible with most organic solvents; insoluble in water [3] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 170
– Solubility in water = 410 mg/l @ 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; AQUASOL Database of Aqueous Solubility. Version 5. Tuscon,AZ: College of Pharmacy, University of Arizona (1992)
–shown Solubility in water, g/100ml at 25 °C: 0.04 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 2.99[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 2.99 [3] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 17
–shown 2.99 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 4.18 MM HG @ 25 °C[3]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source
5 mmHg 5 mmHg at 82 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
10 mmHg 10 mmHg at 104 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
20 mmHg 20 mmHg at 128.8 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
4.18 mmHgshown 4.18 MM HG @ 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 535
4.1 mmHg Vapor pressure, kPa at 25 °C: 0.55 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg 7.5 [mm Hg] @34.9 °C [4] PAC Chemical Database, U.S. Department of Energy
Flash point: 51.0 °C (123.8 °F, NTP 1992)[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
51.0 °Cshown 123.8 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
51 °C 51 °C (124 °F) (CLOSED CUP) [3] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-19
51 °C 51 °C c.c. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Autoignition temperature: 565 °C (1049 °F)[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
565 °C 1049 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
565 °Cshown 1049 °F (565 °C) [3] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-19
566 °C 566 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Mobile clear colorless liquid with a pungent odor. Flash point 124 °F. Denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. A skin irritant.	[1] CAMEO Chemicals
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	Heavy, mobile, colorless liquid	[3] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 170

Value	As written	Source
−31 °C	-24 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−30.7 °C	-30.7 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
−30.7 °Cshown	-30.72 °C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
156 °C	313 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
156.2 °C	156.2 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
156.1 °Cshown	156.06 °C @760 [mm Hg]	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.49 at 77 °F (USCG, 1999) - Denser than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 1.5	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	1.495 @ 20°C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 68.9 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Miscible with most organic solvents; insoluble in water	[3] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 170
–	Solubility in water = 410 mg/l @ 25 °C	[3] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; AQUASOL Database of Aqueous Solubility. Version 5. Tuscon,AZ: College of Pharmacy, University of Arizona (1992)
–shown	Solubility in water, g/100ml at 25 °C: 0.04	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 2.99	[3] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 17
–shown	2.99	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
5 mmHg	5 mmHg at 82 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
10 mmHg	10 mmHg at 104 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
20 mmHg	20 mmHg at 128.8 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
4.18 mmHgshown	4.18 MM HG @ 25 °C	[3] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 535
4.1 mmHg	Vapor pressure, kPa at 25 °C: 0.55	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
7.5 mmHg	7.5 [mm Hg] @34.9 °C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
51.0 °Cshown	123.8 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
51 °C	51 °C (124 °F) (CLOSED CUP)	[3] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-19
51 °C	51 °C c.c.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
565 °C	1049 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
565 °Cshown	1049 °F (565 °C)	[3] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-19
566 °C	566 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 7
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 3 PubChem
Complexity: 46 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C45.90%
H3.21%
Br50.89%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.45 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.99 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.12 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 157.01
log P ≤ 5 (Crippen): 2.45
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Harmonized EU classification (CLP Annex VI). Source [5].

Flammable
Harmful or irritant
Environmental hazard

NFPA 704[3]

H226Flammable liquid and vapor
H315Causes skin irritation
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P210, P233, P240, P241, P242, P243, P264, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, P501

View all classifications (2)

[5] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH226, H315, H411
[6] European Chemicals Agency (ECHA) · 232 reports · WarningH226, H315, H411

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[7]
Fresh air, rest. Refer for medical attention.[2]
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .[2]

Storage

Fireproof. Ventilation along the floor.[2]

Incompatibilities

Dangerous...CAN react WITH oxidizing materials.[3]

Safety data sheets on the supplier’s page: MP Biomedicals, Veeprho, Biosynth.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[4]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[5]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[7]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[10]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[11]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.