Phenyl isocyanate

Athanor · official

C₇H₅NO · 119.12 g/mol

IUPAC name: isocyanatobenzene

Also called isocyanatobenzene

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerFlammable liquid and vapor · Harmful if swallowed · Causes severe skin burns and eye damage · May cause an allergic skin reaction · Causes serious eye damage · Fatal if inhaled · May cause allergy or asthma symptoms or breathing difficulties if inhaled · May cause respiratory irritation · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: isocyanatobenzene
Synonyms: isocyanatobenzene, Isocyanatobenzene, Benzene, isocyanato-
+ 36 more
Phenylcarbimide, Carbanil, phenylisocyanate, Phenyl carbonimide, Fenylisokyanat, Isocyanic acid, phenyl ester, Mondur P, PhNCO, Karbanil, 196GO6BSOH, DTXSID5051521, CHEBI:53806, NSC-74454, RefChem:172961, DTXCID1030070, 203-137-6, isocyanato-benzene, NSC 74454, Karbanil [Czech], Fenylisokyanat [Czech], Isocyanic Acid Phenyl Ester, HSDB 5356, EINECS 203-137-6, UNII-196GO6BSOH, phenyl isocynate, AI3-28250, phenyl-isocyanate, isocyanato benzene, Carba0, 1-isocyanatobenzene, 4-isocyanatobenzene, phenyl isocyanate, 14C-labeled cpd, Isocyanate, phenyl ester, BENZENE,ISOCYANATE, WLN: OCNR, Epitope ID:117716
Molecular formula: C₇H₅NO
Empirical formula: C₇H₅NO
Molecular weight: 119.12 g/mol
Exact mass: 119.03711
CAS number: 103-71-9
PubChem CID: 7672
Canonical SMILES: C1=CC=C(C=C1)N=C=O
Isomeric SMILES: C1=CC=C(C=C1)N=C=O
InChI: InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Phenyl isocyanate appears as a colorless liquid. About the same density as water. Very toxic by ingestion, inhalation or skin absorption. Very irritating to skin, eyes and mucous membranes.[1]
4 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown Phenyl isocyanate appears as a colorless liquid. About the same density as water. Very toxic by ingestion, inhalation or skin absorption. Very irritating to skin, eyes and mucous membranes. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS-TO-YELLOW LIQUID WITH PUNGENT ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless to yellow liquid with a pungent odor. [4] Occupational Safety and Health Administration (OSHA)
Melting point: -30 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
−30 °C Freezing point: -30 °C [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 976
−30 °Cshown -30 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−30 °C -22 °F [4] Occupational Safety and Health Administration (OSHA)
Boiling point: 163.0 °C (325.4 °F)[4]
3 values
Sources disagree; from Occupational Safety and Health Administration (OSHA), the most authoritative.
Value As written Source
55 °C BP: 55 °C at 13 mm Hg [5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1: 1005
158 to 168 °C 158-168 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
163.0 °Cshown 325.4 °F [4] Occupational Safety and Health Administration (OSHA)
Density: Density: 1.0956 g/cu cm at 20 °C[5]
3 values
Only one source reports it.
Value As written Source
1.0956 g/mLshown Density: 1.0956 g/cu cm at 20 °C [5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1: 1004
– Relative density (water = 1): 1.095 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.0956 @ 19.6°C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water: reaction[3]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Decomposes in water, alcohol; very soluble in ether [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. V3: 2920
–shown Solubility in water: reaction [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 2.57 mmHg at 25 °C[5]
3 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
2.57 mmHgshown 2.57 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
1.5 mmHg Vapor pressure, kPa at 20 °C: 0.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg 1 [mm Hg] @10.6 °C [6] PAC Chemical Database, U.S. Department of Energy
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Flash point: 55.5 °C (132 °F) (Open Cup)[5]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
55.6 °Cshown 132 °F (55.5 °C) (Open Cup) [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 976
51 °C 51 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
56 °C 132 °F (open cup) [4] Occupational Safety and Health Administration (OSHA)
Autoignition temperature: 300 °C[3]

Value	As written	Source
–shown	Phenyl isocyanate appears as a colorless liquid. About the same density as water. Very toxic by ingestion, inhalation or skin absorption. Very irritating to skin, eyes and mucous membranes.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS-TO-YELLOW LIQUID WITH PUNGENT ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless to yellow liquid with a pungent odor.	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
−30 °C	Freezing point: -30 °C	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 976
−30 °Cshown	-30 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−30 °C	-22 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
55 °C	BP: 55 °C at 13 mm Hg	[5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1: 1005
158 to 168 °C	158-168 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
163.0 °Cshown	325.4 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
1.0956 g/mLshown	Density: 1.0956 g/cu cm at 20 °C	[5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1: 1004
–	Relative density (water = 1): 1.095	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.0956 @ 19.6°C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	Decomposes in water, alcohol; very soluble in ether	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. V3: 2920
–shown	Solubility in water: reaction	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
2.57 mmHgshown	2.57 mm Hg at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
1.5 mmHg	Vapor pressure, kPa at 20 °C: 0.2	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg	1 [mm Hg] @10.6 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
55.6 °Cshown	132 °F (55.5 °C) (Open Cup)	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 976
51 °C	51 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
56 °C	132 °F (open cup)	[4] Occupational Safety and Health Administration (OSHA)

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: 9
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 1
TPSA (Å²): 29.4
Formal charge: 0
XLogP3: 2.7 PubChem
Complexity: 121 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C70.58%
H4.23%
N11.76%
O13.43%

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: 1.65 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.05 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.2 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 119.12
log P ≤ 5 (Crippen): 1.65
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

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: 391 company reports to ECHA. Source [7].

Flammable
Corrosive
Acute toxicity
Harmful or irritant
Health hazard
Environmental hazard

H226Flammable liquid and vapor (85.2% of reports)
H302Harmful if swallowed (90.5% of reports)
H314Causes severe skin burns and eye damage (89% of reports)
H317May cause an allergic skin reaction (93.1% of reports)
H318Causes serious eye damage (62.1% of reports)
H330Fatal if inhaled (90.5% of reports)
H334May cause allergy or asthma symptoms or breathing difficulties if inhaled (97.4% of reports)
H335May cause respiratory irritation (67% of reports)
H400Very toxic to aquatic life (62.9% of reports)
H410Very toxic to aquatic life with long lasting effects (46% of reports)
H411Toxic to aquatic life with long lasting effects (18.2% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P370+P378, P391, P403, P403+P233, P403+P235, P405, P501

Exposure limits

TLV: 0.005 ppm as TWA; 0.015 ppm as STEL; (skin); (SEN).[3]
TLV-TWA (Time Weighted Average): 0.005 ppm [2014][4]
TLV-STEL (Short Term Exposure Limit): 0.015 ppm[4]

First aid

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]: Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. (ERG, 2024)[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…[8]
Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .[3]

Storage

Fireproof. Keep in a well-ventilated room. Dry.[3]
Isocyanates are transported in railroad tank cars, tank trucks, tanks in ships, containers, and drums. They are stored in steel tanks and processed in steel equipment. For long-term storage stainless steel is recommended. To avoid contamination by atmospheric moisture, a dry air or inert gas blanket is essential. (isocyanates)[5]

Incompatibilities

Has exploded when stirred with (cobalt pentammine triazoperchlorate + nitrosyl perchlorate).[5]

Safety data sheets on the supplier’s page: Sigma-Aldrich, Ambinter, 001Chemical.

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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]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.