2-Chloro-4-methylphenyl isothiocyanate

HCID 143529CAS 57878-93-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(N=C=S)c(Cl)c1
InChIKey: UIZZXGXTVVWRED-UHFFFAOYSA-N
Molecular formula: C8H6ClNS
Average molar mass: 183.66 g/mol
Monoisotopic mass: 182.99094787

Names & identifiers

Preferred name: 2-Chloro-4-methylphenyl isothiocyanate
IUPAC: 2-chloro-1-isothiocyanato-4-methylbenzene
English name: 2-Chloro-4-methylphenyl isothiocyanate
Molecular formula: C8H6ClNS
Molecular weight: 183.66

Names & synonyms

2-Chloro-4-methylphenyl isothiocyanate57878-93-0DTXSID70206597RefChem:86250DTXCID00129088UIZZXGXTVVWRED-UHFFFAOYSA-N2-Chloro-1-isothiocyanato-4-methylbenzene2-Chloro-4-methylphenylisothiocyanateMFCD000467912-Chloro-4-methylphenyl isothiocyanate,Benzene, 2-chloro-1-isothiocyanato-4-methyl-SCHEMBL846854

Show more names

3-Chloro-4-(isothiocyanato)toluene2-Chloro-4-methylphenyl isothiocyate, 98%2-Chloro-4-methylphenyl isothiocyanate ,97%2-Chloro-4-methylphenyl isothiocyanate, 95+%

ALBB-0214102-chloro-4-methylbenzenisothiocyanateSBB0900942-chloro-4-methylphenyl-isothiocyanateAKOS009158185FS-3878SY0631722-chloro-1-isothiocyanato-4-methyl-benzene

Database identifiers

CAS: 57878-93-0
PubChem CID: 143529
DTXSID: DTXSID70206597
EC Number: 671-003-8

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 138 °C/20mm · 138°C/20mm
Density: 1.22 · 1.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H319-H302-H315-H335-H332
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312
HazardClass: IRRITANT-HARMFUL
HS Code: 29349990 · 29349990

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29349990
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT-HARMFUL
Hazard statements: H312-H319-H302-H315-H335-H332
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312