2-Chloro-4-methylbenzothiazole

C8H6ClNSCAS 3622-32-0183.65 g/mol

Open in Covalent MOL file
SClN
Aryl halide

Properties

Molecular formula
C8H6ClNS
Molar mass
183.65 g/mol
Exact mass
182.9909 Da
Melting point
49–50 °C
Boiling point
130 °C (at 9 Torr)
logP
3.26Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number
3622-32-0
SMILES
Cc1cccc2sc(Cl)nc12
InChIKey
NYNLRPVNVRAELQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Benzothiazole, 2-chloro-4-methyl-
  • 2-Chloro-4-methyl-1,3-benzothiazole

Work with 2-Chloro-4-methylbenzothiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Hydrazino-4-methylbenzothiazole20174-68-957 % similar 2-Chlorobenzothiazole615-20-350 % similar 2-Chloro-6-methylbenzothiazole3507-26-443 % similar 2,8-Dimethylquinoline1463-17-839 % similar 4-Chloro-2,8-dimethylquinoline32314-39-938 % similar 2,6-Dichlorobenzothiazole3622-23-938 % similar 5-Methylquinoxaline13708-12-837 % similar 8-Methylquinoline611-32-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 (4-Chlorophenylthio)acetonitrile18527-19-0 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 2-Chloro-6-methylphenyl isothiocyanate19241-34-0 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9

Elsewhere

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