2-bromo-1-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 98349
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: O=C(c1cc(ccc1)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
• InChIKey: TZIYNLSEBAYCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-1-(3-(trifluoromethyl)phenyl)ethanone; 2-bromo-1-[3-(trifluoromethyl)phenyl]-1-ethanone; 2-Bromo-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethan-1-one; 3-(Bromoacetyl)benzotrifluoride; 3-(Trifluoromethyl)phenacyl bromide; 2-Bromo-1-(3-trifluoromethyl-phenyl)-ethanone

Database IDs

• CAS Number: 2003-10-3
• MDL Number: MFCD03094283
• PubChem SID: 162084787
• PubChem CID: 2778386

CALCULATED PROPERTIES

• Acid pKa: 15.367169
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1315808
• LogD (pH = 7.4): 3.1315808
• Log P: 3.1315808
• Molar Refractivity: 50.1712 cm^3
• Polarizability: 18.30879 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-23°C; 78 - 80°C
• Boiling Point: 64-72°C/0.07mm
• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 98%; TECH