3-Bromo-4-chlorobenzotrifluoride

C₇H₃BrClF₃CAS 454-78-4259.45 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₃BrClF₃
Molar mass: 259.45 g/mol
Exact mass: 257.9059 Da
Melting point: −22.5–21.9 °C
Boiling point: 191–192 °C (at 740 Torr)
logP: 4.12Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Identifiers

CAS number

454-78-4

SMILES

FC(F)(F)c1ccc(Cl)c(Br)c1

InChIKey

APSISOSWYXCEQX-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H

Weigh it out

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Names and synonyms

7 names

Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)-
Toluene, 3-bromo-4-chloro-α,α,α-trifluoro-
2-Bromo-1-chloro-4-(trifluoromethyl)benzene
3-Bromo-4-chloro-α,α,α-trifluorotoluene
3-Bromo-4-chloro-1-(trifluoromethyl)benzene
NSC 59728
1-Bromo-2-chloro-5-trifluoromethylbenzene

Work with 3-Bromo-4-chlorobenzotrifluoride

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

3,4-Dichlorobenzotrifluoride328-84-764 % similar 2-Chloro-5-(trifluoromethyl)aniline121-50-656 % similar 2-Bromo-4-trifluoromethylaniline57946-63-156 % similar 2-Bromo-1-methyl-4-(trifluoromethyl)benzene66417-30-956 % similar 4-Chloro-3-iodobenzotrifluoride672-57-156 % similar 2-Bromo-6-chloro-4-(trifluoromethyl)aniline109919-26-856 % similar 2-(Bromomethyl)-1-chloro-4-(trifluoromethyl)benzene237761-77-256 % similar 1-Bromo-2,4-bis(trifluoromethyl)benzene327-75-355 % similar

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

Same formula

1-Bromo-4-chloro-2-(trifluoromethyl)benzene344-65-0 5-Bromo-2-chlorobenzotrifluoride445-01-2 1-Bromo-2-chloro-3-(trifluoromethyl)benzene56131-47-6

Elsewhere

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