1-Bromo-2-isothiocyanatobenzene

C₇H₄BrNSCAS 13037-60-0214.08 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
logP: 3.18Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

13037-60-0

SMILES

C1=CC=C(C(=C1)N=C=S)Br

InChIKey

PAFORXDSYWMYGP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Bromophenyl isothiocyanate

Work with 1-Bromo-2-isothiocyanatobenzene

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-Methylphenyl isothiocyanate614-69-761 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-356 % similar 2-Fluorophenyl isothiocyanate38985-64-755 % similar 1-Naphthyl isothiocyanate551-06-453 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-150 % similar Phenyl isothiocyanate103-72-048 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-447 % similar 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-146 % similar

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

Same formula

4-Bromophenyl isothiocyanate1985-12-2 3-Bromophenyl isothiocyanate2131-59-1 2-Bromobenzothiazole2516-40-7 7-Bromobenzothiazole767-70-4 5-Bromobenzothiazole768-11-6

Elsewhere

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