Benzoyl isocyanate (HCID 78210)

Names & identifiers

Preferred name: Benzoyl isocyanate
IUPAC: benzoyl isocyanate
English name: BENZOYL ISOCYANATE
Molecular formula: C8H5NO2
Molecular weight: 147.13

Names & synonyms

Benzoyl isocyanate4461-33-0RW47ZKR2X7Methanone, 1-phenyl-1-isocyanato-EINECS 224-717-5NSC-246191DTXSID90196249NSC 246191BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACIDRefChem:118781DTXCID50118740224-717-5

Show more names

Benzoyl isocyanate-90%Benzoyl isocyanate (9CI)Benzoyl isocyanate, 90%, techBENZOYL ISOCYANATE, TECH., 90%Benzoyl isocyanate, pract., 95%Benzoyl isocyanate, tech., 90% 5GRBenzoyl isocyanate technical grade, 90%

LURYMYITPCOQAU-UHFFFAOYSA-NBenzoylisocyanateMFCD00002032oxophenylmethanisocyanatebenzoyl isocynatePhCONCONSC246191isocyanato-phenyl-methanone

Database identifiers

CAS: 4461-33-0
PubChem CID: 78210
DTXSID: DTXSID90196249
UNII: RW47ZKR2X7
EC Number: 224-717-5
Nikkaji: J80.842C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 188

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 25.9 °C · 25.9°C
Boiling point: 94 · 94-96 °C21 mm Hg(lit.)
Density: 1.171 g/mL · 1.171 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5514(lit.)
Flash point: 162 °F · 162 °F
storage temp.: -20 °C · -20°C
form: Solid
color: Clear to hazy colorlessor white
Sensitive: Moisture Sensitive
BRN: 878595 · 878595
InChI: 1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
SMILES: O=C=NC(=O)c1ccccc1
CAS DataBase Reference: 4461 · 4461-33-0
FDA UNII: 47 ZKR2X7 · RW47ZKR2X7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-28-36/37/39
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29291000 · 29291000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 26-27-28-36/37/39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: II
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338