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

• ChemBase ID: 30560
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: C(c1c(C(=O)CBr)cccc1)(F)(F)F
• Canonical SMILES: BrCC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O/c10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h1-4H,5H2
• InChIKey: KWZCBMKXNYOQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54109-16-9
• MDL Number: MFCD03094304
• PubChem SID: 160993867
• PubChem CID: 2778430

CALCULATED PROPERTIES

• Acid pKa: 14.973487
• 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: 18.309765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 52°C/0.03mm
• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%