6-Bromo-2-chlorobenzothiazole

C₇H₃BrClNSCAS 80945-86-4248.52 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₇H₃BrClNS
Molar mass: 248.52 g/mol
Exact mass: 246.8858 Da
Melting point: 100–101 °C
logP: 3.71Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed87% of notifiers
H302 Harmful if swallowed10.9% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

80945-86-4

SMILES

Clc1nc2ccc(Br)cc2s1

InChIKey

IJQSMNIZBBEBKI-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H

Weigh it out

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

Names and synonyms

5 names

Benzothiazole, 6-bromo-2-chloro-
2-Chloro-6-bromobenzothiazole
6-Bromo-2-chlorobenzo[d]thiazole
6-Bromo-2-chloro-1,3-benzothiazole
2-Chloro-6-bromobenzo[d]thiazole

Work with 6-Bromo-2-chlorobenzothiazole

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

2,6-Dichlorobenzothiazole3622-23-963 % similar 2-Chloro-6-methylbenzothiazole3507-26-459 % similar 2-Chloro-6-fluorobenzothiazole399-74-659 % similar 6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one62266-82-459 % similar 2-Chloro-6-methoxybenzothiazole2605-14-354 % similar 2-Chlorobenzothiazole615-20-353 % similar 2-Chloro-6-nitrobenzothiazole2407-11-650 % similar 6-Bromo-1,3-benzothiazole53218-26-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-chlorophenyl isothiocyanate32118-33-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook