CAS 63429-99-2 4-Chloro-2-isothiocyanato-1-methoxy-benzene (HCID 737165)

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Basic information

CAS: 63429-99-2
Standard SMILES: COc1ccc(Cl)cc1N=C=S
InChIKey: WGLDKQQXEWPFAR-UHFFFAOYSA-N
Molecular formula: C8H6ClNOS
Average molar mass: 199.66 g/mol

Names & identifiers

Preferred name: 4-Chloro-2-isothiocyanato-1-methoxy-benzene
IUPAC: 4-chloro-2-isothiocyanato-1-methoxybenzene
English name: 5-Chloro-2-methoxyphenyl isothiocyanate
Molecular formula: C8H6ClNOS
Molecular weight: 199.66

Names & synonyms

4-chloro-2-isothiocyanato-1-methoxy-benzeneRefChem:521097671-004-35-Chloro-2-methoxyphenyl isothiocyanate63429-99-24-chloro-2-isothiocyanato-1-methoxybenzeneMFCD000410732-Methoxy-5-chlorophenyl isothiocyanateBenzene, 4-chloro-2-isothiocyanato-1-methoxy-5-chloro-2-methoxybenzenisothiocyanateSCHEMBL945783WGLDKQQXEWPFAR-UHFFFAOYSA-N

Show more names

5-Chloro-2-methoxyphenyl isothiocyate, 98%4-Chloro-2-isothiocyanatoanisole, 4-Chloro-2-isothiocyanato-1-methoxybenzene

ALBB-013130SBB092533AKOS0002123495-chloro-2-methoxyphenyl-isothiocyanateBP-11153VS-08632DB-054475ST50825441

Database identifiers

CAS: 63429-99-2
PubChem CID: 737165
EC Number: 671-004-3
Nikkaji: J267.394K

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 56 · 56-59°C
Boiling point: 164 · 164-165°C
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
Flash point: 164 · 164-165°C
Sensitive: Moisture Sensitive
BRN: 2719683 · 2719683
CAS DataBase Reference: 63429 · 63429-99-2(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22-36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 2811 · 2811
HazardClass: 6.1 · 6.1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

ridadr: 2811
hs_code: 2930909899
risk_code: 20/21/22-36/37/38-43
Signal word: Danger
Symbol(GHS): GHS05,GHS06
safety_code: 26-36/37/39-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H314-H318-H331
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a