5-Bromo-2-chlorobenzotrifluoride

C7H3BrClF3CAS 445-01-2259.45 g/mol

Open in Covalent MOL file
FFFBrCl
Alkyl halideAryl halide

Properties

Molecular formula
C7H3BrClF3
Molar mass
259.45 g/mol
Exact mass
257.9059 Da
Melting point
−21.9–20.5 °C
Boiling point
197–198 °C (at 740 Torr)
logP
4.12Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
445-01-2
SMILES
FC(F)(F)c1cc(Br)ccc1Cl
InChIKey
XGOCKBMEZPNDPJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H

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Names and synonyms

8 names
  • Benzene, 4-bromo-1-chloro-2-(trifluoromethyl)-
  • Toluene, 5-bromo-2-chloro-α,α,α-trifluoro-
  • 4-Bromo-1-chloro-2-(trifluoromethyl)benzene
  • 4-Chloro-3-trifluoromethylphenyl bromide
  • 1-Bromo-4-chloro-3-(trifluoromethyl)benzene
  • 5-Bromo-2-chloro-1-trifluoromethylbenzene
  • 1-Bromo-4-chloro-5-(trifluoromethyl)benzene
  • 4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene

Work with 5-Bromo-2-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

1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-363 % similar 4-Chloro-3-(trifluoromethyl)phenol6294-93-561 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-360 % similar 2,4-Bis(trifluoromethyl)chlorobenzene327-76-460 % similar 1,4-Dibromo-2-(trifluoromethyl)benzene7657-09-260 % similar 5-Bromo-2-fluorobenzotrifluoride393-37-358 % similar 4-Bromo-2-(trifluoromethyl)phenol50824-04-958 % similar 2-Chloro-5-iodobenzotrifluoride260355-20-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-4-chloro-2-(trifluoromethyl)benzene344-65-0 2-Bromo-1-chloro-3-(trifluoromethyl)benzene384-16-7 1-Bromo-2-chloro-4-(trifluoromethyl)benzene402-04-0 3-Bromo-4-chlorobenzotrifluoride454-78-4 4-Bromo-2-chlorobenzotrifluoride467435-07-0 1-Bromo-2-chloro-3-(trifluoromethyl)benzene56131-47-6 1-Bromo-3-chloro-5-(trifluoromethyl)benzene928783-85-1

Elsewhere

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