3-Bromophenyl isothiocyanate

C₇H₄BrNSCAS 2131-59-1214.08 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₄BrNS
Molar mass: 214.08 g/mol
Exact mass: 212.9248 Da
Boiling point: 256 °C
logP: 3.18Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

2131-59-1

SMILES

S=C=Nc1cccc(Br)c1

InChIKey

ZMGMGHNOACSMQN-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-bromo-3-isothiocyanato-
Isothiocyanic acid, m-bromophenyl ester
1-Bromo-3-isothiocyanatobenzene
m-Bromophenyl isothiocyanate

Work with 3-Bromophenyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromophenyl isocyanate23138-55-863 % similar 3-Chlorophenyl isothiocyanate2392-68-958 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 3-Methylphenyl isothiocyanate621-30-756 % similar Phenyl isothiocyanate103-72-054 % similar 3-Isothiocyanatobenzonitrile3125-78-853 % similar 3-Ethylphenyl isothiocyanate19241-20-451 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Bromo-2-isothiocyanatobenzene13037-60-0 4-Bromophenyl isothiocyanate1985-12-2 2-Bromobenzothiazole2516-40-7 7-Bromobenzothiazole767-70-4 5-Bromobenzothiazole768-11-6

Elsewhere

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