1-Bromo-3-[(trifluoromethyl)thio]benzene

C₇H₄BrF₃SCAS 2252-45-1257.07 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Sulfide

Properties

Molecular formula: C₇H₄BrF₃S
Molar mass: 257.07 g/mol
Exact mass: 255.9169 Da
Boiling point: 192–194 °C
logP: 4.06Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H227 Combustible liquid33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

2252-45-1

SMILES

FC(F)(F)Sc1cccc(Br)c1

InChIKey

OLHXBVBNFOHXOB-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-bromo-3-[(trifluoromethyl)thio]-
Sulfide, m-bromophenyl trifluoromethyl
1-Bromo-3-trifluoromethylthiobenzene
(3-Bromophenyl)(trifluoromethyl)sulfane
1-Bromo-3-[(trifluoromethyl)sulfanyl]benzene
1-Bromo-3-(trifluoromethylsulfanyl)benzene

Work with 1-Bromo-3-[(trifluoromethyl)thio]benzene

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-[(Trifluoromethyl)thio]benzenamine369-68-658 % similar 3-(Trifluoromethylthio)phenol3823-40-356 % similar [(Trifluoromethyl)thio]benzene456-56-454 % similar 3-Bromothioanisole33733-73-252 % similar 3-(Trifluoromethylthio)benzoic acid946-65-647 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-547 % similar 1,3-Dibromobenzene108-36-146 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-944 % similar

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

Same formula

4-(Trifluoromethylthio)bromobenzene333-47-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook