1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene

C₈H₆BrF₃SCAS 21101-63-3271.10 g/mol

Open in Covalent MOL file

Alkyl halide Sulfide

Properties

Molecular formula: C₈H₆BrF₃S
Molar mass: 271.10 g/mol
Exact mass: 269.9326 Da
Melting point: 52–52.5 °C
Boiling point: 105–106 °C
logP: 4.19Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 45 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

21101-63-3

SMILES

FC(F)(F)Sc1ccc(CBr)cc1

InChIKey

VAYGJBCOCRVROJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-
Sulfide, α-bromo-p-tolyl trifluoromethyl
4-(Trifluoromethylthio)benzyl bromide
4-Trifluoromethylsulfanylbenzyl bromide
1-Bromomethyl-4-trifluoromethylsulfanylbenzene

Work with 1-(Bromomethyl)-4-[(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

4-(Trifluoromethylthio)benzylamine128273-56-360 % similar 4-((Trifluoromethyl)thio)benzenemethanol56456-52-160 % similar 4-(Trifluoromethylthio)bromobenzene333-47-155 % similar 4-(Trifluoromethylthio)phenylacetonitrile70124-90-255 % similar 4-(Trifluoromethylthio)phenylacetic acid102582-93-450 % similar 4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-350 % similar 4-[(Trifluoromethyl)thio]benzenamine372-16-750 % similar 4-(Trifluoromethyl)benzyl bromide402-49-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethylthio)benzyl bromide238403-52-6

Elsewhere

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