chempirical

4-Bromo-2,6-dimethylphenyl isothiocyanate

C9H8BrNSCAS 32265-82-0242.13 g/mol

Open in Covalent MOL file
NSBr
Aryl halideIsothiocyanate

Properties

Molecular formula
C9H8BrNS
Molar mass
242.13 g/mol
Exact mass
240.9561 Da
logP
3.80Crippen 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. Search the SDS library

Identifiers

CAS number
32265-82-0
SMILES
CC1=CC(=CC(=C1N=C=S)C)Br
InChIKey
CAANWLMQHPUROR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3

Weigh it out

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

Work with 4-Bromo-2,6-dimethylphenyl 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

2,4,6-Trimethylphenyl isothiocyanate6095-82-566 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-461 % similar 2,4,6-Tribromophenyl isothiocyanate22134-11-860 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-857 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-049 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-944 % similar 4-Bromophenyl isothiocyanate1985-12-244 % similar 5-Bromo-2-iodo-1,3-dimethylbenzene206559-43-543 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook