4-Bromo-3-chlorophenyl isothiocyanate

C₇H₃BrClNSCAS 32118-33-5248.52 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃BrClNS
Molar mass: 248.52 g/mol
Exact mass: 246.8858 Da
logP: 3.84Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

32118-33-5

SMILES

C1=CC(=C(C=C1N=C=S)Cl)Br

InChIKey

NYJNWHXQEZOISL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Bromo-3-chlorophenyl isothiocyanate

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

1,2-Dichloro-4-isothiocyanatobenzene6590-94-968 % similar 2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-460 % similar 3-Chloro-4-methylphenyl isothiocyanate19241-37-360 % similar 3-Bromophenyl isothiocyanate2131-59-151 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-251 % similar 2-Chlorophenyl isothiocyanate2740-81-050 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar 4-Bromophenyl isothiocyanate1985-12-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Bromo-2-chlorobenzothiazole80945-86-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook