3-Bromo-4-chlorobenzotrifluoride

C7H3BrClF3CAS 454-78-4259.45 g/mol

Open in Covalent MOL file
FFFClBr
Alkyl halideAryl 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 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
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

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

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 2,4-Bis(trifluoromethyl)chlorobenzene327-76-460 % similar 2,5-Bis(trifluoromethyl)bromobenzene7617-93-860 % similar 4-Chloro-3-fluorobenzotrifluoride32137-20-558 % similar 3-Bromo-4-fluorobenzotrifluoride68322-84-958 % similar 2-Chloro-5-(trifluoromethyl)aniline121-50-656 % similar 3-Chloro-4-hydroxybenzotrifluoride35852-58-556 % similar 2-Chloro-5-(trifluoromethyl)phenol40889-91-656 % 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 5-Bromo-2-chlorobenzotrifluoride445-01-2 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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