2-Bromo-4-methylphenyl isothiocyanate

C₈H₆BrNSCAS 19241-39-5228.11 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
logP: 3.49Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 inhaled100% 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

19241-39-5

SMILES

CC1=CC(=C(C=C1)N=C=S)Br

InChIKey

DQXSCOWMTPPFCJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Bromo-4-methylphenyl 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

1-Isothiocyanato-2,4-dimethylbenzene39842-01-869 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-764 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-056 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-253 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-951 % similar 4-Methyl-2-nitrophenyl isothiocyanate17614-74-351 % similar Bromo-p-xylene553-94-650 % similar N-(2-Bromo-4-methylphenyl)acetamide614-83-550 % similar

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

Same formula

2-(Bromomethyl)-1,3-benzothiazole106086-78-6 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-4 5-Bromo-2-methylbenzothiazole63837-11-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook