2-(Chloromethyl)benzothiazole

C₈H₆ClNSCAS 37859-43-1183.65 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
logP: 3.04Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.5% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

37859-43-1

SMILES

C1=CC=C2C(=C1)N=C(S2)CCl

InChIKey

SERUZNHRWBXDOX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

Weigh it out

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

Names and synonyms

1 names

2-(Chloromethyl)-1,3-benzothiazole

Work with 2-(Chloromethyl)benzothiazole

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

2,2′-Methylenebis[benzothiazole]1945-78-468 % similar 2-(Bromomethyl)-1,3-benzothiazole106086-78-661 % similar (1,3-Benzothiazol-2-yl)methanol37859-42-061 % similar 2-Benzothiazoleacetonitrile56278-50-358 % similar Mercaptobenzothiazole149-30-452 % similar 2-Chlorobenzothiazole615-20-352 % similar 2-Piperazin-1-yl-1,3-benzothiazole55745-83-049 % similar 2-Fluorobenzothiazole1123-98-447 % 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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