4-Chloro-2-methylphenyl isocyanate

HCID 142157

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 37408-18-7
Standard SMILES: Cc1cc(Cl)ccc1N=C=O
InChIKey: FTZJLXIATZSKIL-UHFFFAOYSA-N
Molecular formula: C8H6ClNO
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.01379149

Names & identifiers

Preferred name: 4-Chloro-2-methylphenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-methylbenzene
English name: 4-Chloro-2-methylphenyl isocyanate
Molecular formula: C8H6ClNO
Molecular weight: 167.59

Names & synonyms

4-Chloro-2-methylphenyl isocyanate37408-18-74-Chloro-o-tolyl isocyanateDTXSID70190846RefChem:98387DTXCID10113337632-243-9FTZJLXIATZSKIL-UHFFFAOYSA-N4-Chloro-1-isocyanato-2-methylbenzene4-CHLORO-2-METHYLPHENYLISOCYANATEBenzene, 4-chloro-1-isocyanato-2-methyl-MFCD00019914

Show more names

4-Chloro-1-isocyanato-2-methyl-benzen4-Chloro-2-methylphenyl isocyanate-98%4-CHLORO-2-METHYLPHENYL ISOCYANATE 97%

4-Chloro-1-isocyanato-2-methyl-benzeneSCHEMBL7017434-chloro-2-methylbenzenisocyanateALBB-021393GEO-03253AKOS0158892614-Chloro-1-isocyanato-2-methylbenzene #BP-20159

Database identifiers

CAS: 37408-18-7
PubChem CID: 142157
DTXSID: DTXSID70190846
EC Number: 632-243-9
Nikkaji: J267.287A

Properties

Computed structural properties

XLogP: 4
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

Melting point: 36 · 36-40 °C(lit.)
Boiling point: 103 °C · 103°C 13mm
Density: 1.17 · 1.17±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
Sensitive: Moisture Sensitive
BRN: 2803097 · 2803097
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Warning
Hazard statements: 315 · H315-H319-H330-H334-H335
Precautionary statements: 260 · P260-P304+P340-P305+P351+P338-P320-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36
RIDADR: 2206 · 2206
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
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 (90.5%): 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 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.5%)

Safety data

wgk: 3
ridadr: 2206
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS08
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
packing_group: III
Hazard statements: H315-H319-H330-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)
Precautionary statements: P260-P304+P340-P305+P351+P338-P320-P405-P501a

Chemistry & industry

Applications

Uses4-Chloro-1-isocyanato-2-methylbenzene is an intermediate used in the preparation of chloromethylphenylcarbamate derivatives of cellulose for use as stationary phases of high-performance liquid chromatography.