1-Bromo-3-(trifluoromethyl)benzene

C₇H₄BrF₃CAS 401-78-5225.01 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₄BrF₃
Molar mass: 225.01 g/mol
Exact mass: 223.9448 Da
Density: 1.6371 g/mL (at 25 °C)
Melting point: 1 °C
Boiling point: 151.5 °C
logP: 3.47Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation19.6% of notifiers
H319 Causes serious eye irritation21.6% of notifiers
H335 May cause respiratory irritation19.6% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

401-78-5

SMILES

FC(F)(F)c1cccc(Br)c1

InChIKey

NNMBNYHMJRJUBC-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H

Weigh it out

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

Names and synonyms

18 names · show all

Benzene, 1-bromo-3-(trifluoromethyl)-
Toluene, m-bromo-α,α,α-trifluoro-
m-(Trifluoromethyl)bromobenzene
m-Bromobenzotrifluoride
3-Bromobenzotrifluoride
m-Bromo(trifluoromethyl)benzene
m-Bromo-α,α,α-trifluorotoluene
3-Bromobenzyltrifluoride
3-(Trifluoromethyl)bromobenzene
3-(Trifluoromethyl)phenyl bromide
m-(Trifluoromethyl)phenyl bromide
α,α,α-Trifluoro-m-tolyl bromide
3-Bromotrifluoromethylbenzene
2-Bromo-4-trifluoromethylbenzene
NSC 9468
3-(Trifluoromethyl)-1-bromobenzene
3-Bromo-1-trifluoromethylbenzene
3-Bromo-α,α,α-trifluorotoluene

Work with 1-Bromo-3-(trifluoromethyl)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

3,5-Bis(trifluoromethyl)benzene402-31-365 % similar 1-Bromo-3,5-bis(trifluoromethyl)benzene328-70-160 % similar 1,3-Dibromo-5-(trifluoromethyl)benzene401-84-360 % similar 1-Bromo-3-tert-butylbenzene3972-64-357 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-956 % similar 3-Chlorobenzotrifluoride98-15-754 % similar 1-Bromo-3-chloro-5-(trifluoromethyl)benzene928783-85-153 % similar 1,3-Dibromobenzene108-36-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,6-Trifluorobenzyl bromide151411-98-2 2,3,6-Trifluorobenzyl bromide151412-02-1 1-(Bromomethyl)-2,3,4-trifluorobenzene157911-55-2 2,4,5-Trifluorobenzyl bromide157911-56-3 3,4,5-Trifluorobenzyl bromide220141-72-0 2,3,5-Trifluorobenzyl bromide226717-83-5 1-Bromo-2-(trifluoromethyl)benzene392-83-6 1-Bromo-4-(trifluoromethyl)benzene402-43-7

Elsewhere

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