1-bromo-3-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 29904
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1(cc(ccc1)CC(F)(F)F)Br
• Canonical SMILES: Brc1cccc(c1)CC(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-7-3-1-2-6(4-7)5-8(10,11)12/h1-4H,5H2
• InChIKey: CQVBJYBIGXUWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1-Bromo-3-(2,2,2-trifluoroethyl)benzene

Database IDs

• CAS Number: 163975-05-1
• MDL Number: MFCD10697864
• PubChem SID: 160993211
• PubChem CID: 11390787

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.89015
• LogD (pH = 7.4): 3.89015
• Log P: 3.89015
• Molar Refractivity: 44.1063 cm^3
• Polarizability: 16.353315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/56mmHg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%