Fluorobenzene

Athanor · official

C₆H₅F · 96.1 g/mol

Also called phenyl fluoride

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes serious eye damage · Causes serious eye irritation · Toxic to aquatic life with long lasting effects · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: fluorobenzene
Synonyms: phenyl fluoride, Phenyl fluoride, Monofluorobenzene
+ 36 more
Benzene, fluoro-, Fluorbenzol, DTXSID4025329, EINECS 207-321-7, NSC 68416, G3TSZ68K12, AI3-28560, NSC-68416, FLUOROBENZENE [MI], CHEBI:5115, DTXCID305329, EC 207-321-7, benzene, fluoro, RefChem:599417, 207-321-7, Benzene fluoride, InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5, 4-fluorobenzene, Fluorobenzenes, fluoro-benzene, C6H5F, MFCD00000280, 1-fluorobenzene, 3-fluorobenzene, UN2387, UNII-G3TSZ68K12, Fluobenzene, p-fluorobenzene, Fluorobenzene Standard, Fluorobenzene, 99%, WLN: FR, Fluorobenzene [UN2387] [Flammable liquid], SCHEMBL2120, SCHEMBL4631, SCHEMBL8476, SCHEMBL12363
Molecular formula: C₆H₅F
Empirical formula: C₆H₅F
Molecular weight: 96.1 g/mol
Exact mass: 96.03753
CAS number: 462-06-6
PubChem CID: 10008
Canonical SMILES: C1=CC=C(C=C1)F
Isomeric SMILES: C1=CC=C(C=C1)F
InChI: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
InChIKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Fluorobenzene appears as a clear, colorless liquid with a characteristic aromatic odor. About the same density as water. Flash point -15 °C (5 °F). Vapors heavier than air. May irritate the skin, eyes, and mucous membranes. Used as an insecticide, larvacide and as a reagent for plastic or resin polymers.[1]
Melting point: -41.2 °C (-42.2 °F, NTP 1992)[1]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
−41.2 °Cshown -42.2 °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.
−40 °C -40 °C [2] PAC Chemical Database, U.S. Department of Energy
Boiling point: 85.1 °C (185.2 °F) at 760 mmHg (NTP, 1992)[1]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
85.1 °Cshown 185.2 °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.
85.2 °C 85.2 °C @760 [mm Hg] [2] PAC Chemical Database, U.S. Department of Energy
Density: 1.0225 at 20 °C (68 °F) (USCG, 1999) - Denser than water[1]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown 1.0225 at 68 °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.
– 1.024 @25 °C [2] PAC Chemical Database, U.S. Department of Energy
Solubility in water: 1 to 10 mg/mL at 20 °C (68 °F, NTP 1992)[1]
Vapor pressure: 100 mmHg at 30.4 °C (86.7 °F, NTP 1992)[1]
2 values
Only one source reports it.
Value As written Source
60 mmHg 60 mmHg at 67.3 °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.
100 mmHgshown 100 mmHg at 86.7 °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.
Flash point: -15 °C (5 °F, NTP 1992)[1]

Value	As written	Source
−41.2 °Cshown	-42.2 °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.
−40 °C	-40 °C	[2] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
85.1 °Cshown	185.2 °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.
85.2 °C	85.2 °C @760 [mm Hg]	[2] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–shown	1.0225 at 68 °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.
–	1.024 @25 °C	[2] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
60 mmHg	60 mmHg at 67.3 °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.
100 mmHgshown	100 mmHg at 86.7 °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.

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 computed here · PubChem 1
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 2.3 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

C74.99%
H5.24%
F19.77%

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: 1.83 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 96.1
log P ≤ 5 (Crippen): 1.83
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

Danger

Most widely reported: 300 company reports to ECHA. Source [3].

Flammable
Corrosive
Harmful or irritant
Environmental hazard

H225Highly Flammable liquid and vapor (99% of reports)
H318Causes serious eye damage (67% of reports)
H319Causes serious eye irritation (29.3% of reports)
H411Toxic to aquatic life with long lasting effects (57.7% of reports)
H412Harmful to aquatic life with long lasting effects (24.7% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P264+P265, P273, P280, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P337+P317, P370+P378, P391, P403+P235, P501

View all classifications (2)

[3] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.7% (2 of 300) of reports.
[3] European Chemicals Agency (ECHA) · 300 reports · DangerH225, H318, H319, H411, H412

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…[4]

Safety data sheets on the supplier’s page: Amfluoro, Aladdin Scientific, VladaChem.

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

Spectra

NMRNMRShiftDB
1H NMRSpectraBase (Varian A-60)
13C NMRSpectraBase
19F NMRSpectraBase
GC-MSMassBank of North America (MoNA) (HITACHI RMU-7M · EI-B · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (CH5)
Other MSMassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE)
UV-VISSpectraBase
FTIRSpectraBase (Bruker IFS 85 · Film)
ATR-IRSpectraBase (ATR-Neat)
Near IRSpectraBase (INSTRUMENT PARAMETERS=INST=BRUKER,RSN=19530,REO=2,CNM=HEI,ZFF=2 · NIR Spectrometer= BRUKER IFS 88)
Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
RamanSpectraBase

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]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[4]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[9]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.