4-Bromo-2,6-dimethylphenyl isothiocyanate

C₉H₈BrNSCAS 32265-82-0242.13 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₉H₈BrNS
Molar mass: 242.13 g/mol
Exact mass: 240.9561 Da
logP: 3.80Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

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