4-Bromo-1-isothiocyanato-2-methylbenzene

C₈H₆BrNSCAS 19241-38-4228.11 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆BrNS
Molar mass: 228.11 g/mol
Exact mass: 226.9404 Da
Melting point: 50–51 °C
logP: 3.49Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

19241-38-4

SMILES

Cc1cc(Br)ccc1N=C=S

InChIKey

YASXCQRGYJGIKD-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzene, 4-bromo-1-isothiocyanato-2-methyl-
Isothiocyanic acid, 4-bromo-o-tolyl ester
4-Bromo-2-methylphenyl isothiocyanate

Work with 4-Bromo-1-isothiocyanato-2-methylbenzene

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

4-Bromo-2-methylphenyl isocyanate1591-98-665 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-960 % similar 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene206559-46-855 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar N-(4-Bromo-2-methylphenyl)acetamide24106-05-650 % similar 4-Bromophenyl isothiocyanate1985-12-248 % similar 4-Bromo-O-xylene583-71-148 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-747 % similar

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

Same formula

2-(Bromomethyl)-1,3-benzothiazole106086-78-6 5-Bromo-2-methylbenzothiazole63837-11-6

Elsewhere

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