1-Chloro-3-isothiocyanato-2-methylbenzene

HCID 140504CAS 19241-35-1

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c(Cl)cccc1N=C=S
InChIKey: ZXEZATIRZLJXFU-UHFFFAOYSA-N
Molecular formula: C8H6ClNS
Average molar mass: 183.66 g/mol
Monoisotopic mass: 182.9909481

Names & identifiers

Preferred name: 1-Chloro-3-isothiocyanato-2-methylbenzene
IUPAC: 1-chloro-3-isothiocyanato-2-methylbenzene
English name: 3-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE
Molecular formula: C8H6ClNS
Molecular weight: 183.66

Names & synonyms

1-chloro-3-isothiocyanato-2-methylbenzeneRefChem:431337671-002-219241-35-13-Chloro-2-Methylphenyl Isothiocyanate3-Chloro-2-methylphenylisothiocyanateBenzene, 1-chloro-3-isothiocyanato-2-methyl-MFCD00022056Isothiocyanic acid, 3-chloro-o-tolyl ester3-Chloro-o-tolyl ester Isothiocyanic acid,3-Chloro-2-methylphenyl isothiocyanate3-chloro-2-methylbenzenisothiocyanateBenzene,1-chloro-3-isothiocyanato-2-methyl-

Show more names

3-Chloro-2-methylphenyl isothiocyate, 98%3-chloride-2-methyl benzene isothiocyanate3-Chloro-2-methylphenyl isothiocyanate ,97%3-Chloro-2-methylphenyl isothiocyanate ,93%3-Chloro-o-tolyl ester Isothiocyanic acid

NSC134676SCHEMBL945215DTXSID40172831ZXEZATIRZLJXFU-UHFFFAOYSA-NAKOS BBS-00000579SBB0384433-chloro-2-methylphenyl-isothiocyanateAKOS000268591

Database identifiers

CAS: 19241-35-1
PubChem CID: 140504
DTXSID: DTXSID40172831
EC Number: 671-002-2

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: 99 °C · 99 °C(Press: 2-3 Torr)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
CAS DataBase Reference: 19241 · 19241-35-1(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2810 · 2810
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Corr. 1B (100%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

Safety data

ridadr: 2810
hs_code: 29349990
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501