2-Chloro-4-methylbenzothiazole

HCID 2049860CAS 3622-32-0

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Basic information

Standard SMILES: Cc1cccc2sc(Cl)nc12
InChIKey: NYNLRPVNVRAELQ-UHFFFAOYSA-N
Molecular formula: C8H6ClNS
Average molar mass: 183.66 g/mol
Monoisotopic mass: 182.99094787

Names & identifiers

Preferred name: 2-Chloro-4-methylbenzothiazole
IUPAC: 2-chloro-4-methyl-1,3-benzothiazole
English name: 2-Chloro-4-methylbenzothiazole
Molecular formula: C8H6ClNS
Molecular weight: 183.66

Names & synonyms

2-Chloro-4-methylbenzothiazole3622-32-02-chloro-4-methyl-1,3-benzothiazoleDTXSID00365944RefChem:469067DTXCID30316984967-770-62-Chloro-4-methyl-benzothiazoleMFCD038407012-chloro-4-methylbenzo[d]thiazoleBenzothiazole, 2-chloro-4-methyl-SCHEMBL1747925

Show more names

IFLAB-BB F1910-00012-CHLORO-4-METHYL-BENZOTHIOZOLEBenzothiazole, 2-chloro-4-methyl- (6CI,7CI,8CI,9CI)

SCHEMBL14127131NYNLRPVNVRAELQ-UHFFFAOYSA-NDAA62232AKOS005208323AB16506AC-12080AS-60338SY038934

Database identifiers

CAS: 3622-32-0
PubChem CID: 2049860
DTXSID: DTXSID00365944
EC Number: 967-770-6

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 49 · 49-50 °C
Boiling point: 130 °C · 130 °C(Press: 9 Torr)
Density: 1.365 · 1.365±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.32 · 0.32±0.10(Predicted)
Appearance: White to yellow Solid
InChI: InChI=1S/C8H6ClNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
InChIKey: NYNLRPVNVRAELQ-UHFFFAOYSA-N
SMILES: S1C2=CC=CC(C)=C2N=C1Cl
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 29342000 · 29342000

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, 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.