1-Chloro-2-(isocyanatomethyl)benzene

HCID 2733367

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Basic information

CAS: 55204-93-8
Standard SMILES: O=C=NCc1ccccc1Cl
InChIKey: IBRWLEYNCGRJLX-UHFFFAOYSA-N
Molecular formula: C8H6ClNO
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.01379149

Names & identifiers

Preferred name: 1-Chloro-2-(isocyanatomethyl)benzene
IUPAC: 1-chloro-2-(isocyanatomethyl)benzene
English name: 2-Chlorobenzyl isocyanate
Molecular formula: C8H6ClNO
Molecular weight: 167.59

Names & synonyms

1-chloro-2-(isocyanatomethyl)benzeneRefChem:431197625-988-62-Chlorobenzyl isocyanate55204-93-82-CHLOROBENZylisoCYANATEMFCD00673061(2-chlorophenyl)methanisocyanate2chlorobenzylisocyanateBenzene, 1-chloro-2-(isocyanatomethyl)-2-chlorobenzyl-isocyanateSCHEMBL325486

Show more names

TIMTEC-BB SBB0066452-Chlorobenzyl isocyanate,98%2-CHLOROBENZYL ISOCYANATE 98%

2-Chlorobenzyl isocyanate, 97%DTXSID403698651-chloro-2-isocyanatomethyl-benzeneSBB006645AKOS009157237DS-021620ST50824916EN300-270978

Database identifiers

CAS: 55204-93-8
PubChem CID: 2733367
DTXSID: DTXSID40369865
EC Number: 625-988-6
Nikkaji: J2.031.643H

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 238 °C · 238 °C(lit.)
Density: 1.149 g/mL · 1.149 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.547(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C8H6ClNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
InChIKey: IBRWLEYNCGRJLX-UHFFFAOYSA-N
SMILES: Clc1ccccc1CN=C=O
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 · 26-36/37/39
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
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
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 41 reports by companies from 4 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: 26-36/37/39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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