4-Bromo-1-isothiocyanato-2-methylbenzene

C8H6BrNSCAS 19241-38-4228.11 g/mol

Open in Covalent MOL file
BrNS
Aryl halideIsothiocyanate

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 1-Isothiocyanato-2,4-dimethylbenzene39842-01-864 % similar 2,5-Dibromophenyl isothiocyanate98041-67-964 % similar 4-Bromo-2,6-dimethylphenyl isothiocyanate32265-82-061 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-960 % similar 4-Fluoro-2-methylphenyl isothiocyanate52317-97-260 % similar 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene206559-46-855 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Bromomethyl)-1,3-benzothiazole106086-78-6 2-Bromo-4-methylphenyl isothiocyanate19241-39-5 5-Bromo-2-methylbenzothiazole63837-11-6

Elsewhere

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