2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 29927
• Molecular Formular: C9H5BrF4O
• Molecular Mass: 285.0330128
• Monoisotopic Mass: 283.94598966
• SMILES: C(C(=O)c1cc(c(cc1)F)C(F)(F)F)Br
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
• InChIKey: BUNOSKWLVXNWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 4-Fluoro-3-(trifluoromethyl)phenacyl bromide; 2-Bromo-4'-fluoro-3'-(trifluoromethyl)acetophenone; 4-Fluoro-3-(trifluoromethyl)phenacyl bromide 95%; 2-Bromo-1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone

Database IDs

• CAS Number: 537050-14-9
• MDL Number: MFCD03094509
• PubChem SID: 160993234
• PubChem CID: 2778787

CALCULATED PROPERTIES

• Acid pKa: 15.429465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.274283
• Log P: 3.274283
• Molar Refractivity: 50.3876 cm^3
• Polarizability: 18.274408 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon; IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%