1-Chloro-3-isocyanato-2-methylbenzene

HCID 2735770CAS 40397-90-8

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c(Cl)cccc1N=C=O
InChIKey: NGQMCUWZGVMILT-UHFFFAOYSA-N
Molecular formula: C8H6ClNO
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.01379149

Names & identifiers

Preferred name: 1-Chloro-3-isocyanato-2-methylbenzene
IUPAC: 1-chloro-3-isocyanato-2-methylbenzene
English name: 3-Chloro-2-methylphenyl isocyanate
Molecular formula: C8H6ClNO
Molecular weight: 167.59

Names & synonyms

40397-90-81-chloro-3-isocyanato-2-methylbenzeneDTXSID40370931RefChem:229373DTXCID60321965626-598-93-Chloro-2-methylphenyl isocyanate3-Chloro-2-methylphenylisocyanate1-chloro-3-isocyanato-2-methyl-benzeneMFCD000370363-chloro-2-methylbenzenisocyanate1-chloranyl-3-isocyanato-2-methyl-benzene

Show more names

3-Chloro-2-methylphenylisocyanate99%1-Chloro-3-isocyato-2-methyl-benzene3-Chloro-2-methylphenyl isocyanate 99%2-Chloro-6-isocyanatotoluene, 1-Chloro-3-isocyanato-2-methylbenzene

Benzene, 1-chloro-3-isocyanato-2-methyl-A825087SCHEMBL1021665NGQMCUWZGVMILT-UHFFFAOYSA-NALBB-007521SBB048856AKOS000265406SB37066

Database identifiers

CAS: 40397-90-8
PubChem CID: 2735770
DTXSID: DTXSID40370931
EC Number: 626-598-9
Nikkaji: J267.299E

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 95 °C9 · 95 °C9 mm Hg(lit.)
Density: 1.247 g/mL · 1.247 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.56(lit.)
Flash point: 230 °F · 230 °F
form: liquid
color: Clear, colourless
Sensitive: Moisture Sensitive/Lachrymatory
BRN: 2691111 · 2691111
CAS DataBase Reference: 40397 · 40397-90-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS06,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335-H330-H334
Precautionary statements: 260 · P260-P304+P340-P320-P405-P501a-P261-P280-P305+P351+P338
Hazard Codes: Xn,T,C
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291090 · 29291090
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

Danger

H302 (91.3%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (91.3%)

Safety data

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06,GHS08
hazard_code: Xn,T,C
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H332-H335-H330-H334
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)
Precautionary statements: P260-P304+P340-P320-P405-P501a-P261-P280-P305+P351+P338