3-Bromophenyl isothiocyanate

C₇H₄BrNSCAS 2131-59-1214.08 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₄BrNS
Molar mass: 214.08 g/mol
Exact mass: 212.9248 Da
Boiling point: 256 °C
logP: 3.18Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H314 Causes severe skin burns and eye damage11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.9% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

2131-59-1

SMILES

S=C=Nc1cccc(Br)c1

InChIKey

ZMGMGHNOACSMQN-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-bromo-3-isothiocyanato-
Isothiocyanic acid, m-bromophenyl ester
1-Bromo-3-isothiocyanatobenzene
m-Bromophenyl isothiocyanate

Work with 3-Bromophenyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromophenyl isocyanate23138-55-863 % similar 3-Chlorophenyl isothiocyanate2392-68-958 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 3-Iodophenylisothiocyanate3125-73-356 % similar m-Tolylisothiocyanate621-30-756 % similar Phenyl isothiocyanate103-72-054 % similar 3-Isothiocyanatobenzonitrile3125-78-853 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-isothiocyanatobenzene13037-60-0 4-Bromophenyl isothiocyanate1985-12-2 2-Bromobenzothiazole2516-40-7 6-Bromo-1,3-benzothiazole53218-26-1 4-Bromobenzo[d]thiazole767-68-0 7-Bromobenzothiazole767-70-4 5-Bromobenzothiazole768-11-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook