1-Bromo-4-fluoro-2-isothiocyanatobenzene

C₇H₃BrFNSCAS 175205-35-3232.07 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃BrFNS
Molar mass: 232.07 g/mol
Exact mass: 230.9154 Da
logP: 3.32Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

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

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

175205-35-3

SMILES

Fc1ccc(Br)c(N=C=S)c1

InChIKey

LPYALAIWRFVCHN-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzene, 1-bromo-4-fluoro-2-isothiocyanato-
2-Bromo-5-fluorophenyl isothiocyanate

Work with 1-Bromo-4-fluoro-2-isothiocyanatobenzene

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

2,5-Difluorophenyl isothiocyanate206559-57-164 % similar 2,5-Dibromophenyl isothiocyanate98041-67-964 % similar 5-Fluoro-o-tolyl Isothiocyanate175205-39-760 % similar 4-Fluoro-2-methylphenyl isothiocyanate52317-97-260 % similar 2,4-Difluoro-1-isothiocyanatobenzene141106-52-759 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-056 % similar 3-Fluorophenyl isothiocyanate404-72-849 % similar 4-Fluorophenyl isothiocyanate1544-68-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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