2-bromo-1-chloro-3-(trifluoromethyl)benzene

• ChemBase ID: 96921
• Molecular Formular: C7H3BrClF3
• Molecular Mass: 259.4509296
• Monoisotopic Mass: 257.90587444
• SMILES: FC(c1c(c(ccc1)Cl)Br)(F)F
• Canonical SMILES: Clc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
• InChIKey: GMUWNTUONIQRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-chloro-3-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-3-chlorobenzotrifluoride; 2-Bromo-1-chloro-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 384-16-7
• MDL Number: MFCD00673988
• PubChem SID: 162083565
• PubChem CID: 17750574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2238917
• LogD (pH = 7.4): 4.2238917
• Log P: 4.2238917
• Molar Refractivity: 44.4593 cm^3
• Polarizability: 16.689795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%