4-Bromophenyl isothiocyanate

C₇H₄BrNSCAS 1985-12-2214.08 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
Melting point: 60–61 °C
Boiling point: 140 °C (at 13 Torr)
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 skin95.7% of notifiers
H314 Causes severe skin burns and eye damage13% of notifiers
H315 Causes skin irritation87% of notifiers
H319 Causes serious eye irritation87% of notifiers
H332 Harmful if inhaled87% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled89.1% of notifiers
H335 May cause respiratory irritation89.1% of notifiers

Aggregated from 46 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

1985-12-2

SMILES

S=C=Nc1ccc(Br)cc1

InChIKey

XQACWEBGSZBLRG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

Benzene, 1-bromo-4-isothiocyanato-
Isothiocyanic acid, p-bromophenyl ester
1-Bromo-4-isothiocyanatobenzene
p-Bromophenyl isothiocyanate
Bromobenzene-4-isothiocyanate
Trichofytocid
Trichophytocid
NSC 72012
1-Isothiocyanato-4-bromobenzene

Work with 4-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Isothiocyanatobenzenamine15191-25-056 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4-Iodophenylisothiocyanate2059-76-956 % similar 4-Chlorophenyl isothiocyanate2131-55-756 % similar 4-Bromophenyl isocyanate2493-02-956 % similar p-Tolyl isothiocyanate622-59-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-isothiocyanatobenzene13037-60-0 3-Bromophenyl isothiocyanate2131-59-1 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