2-bromo-1-[4-(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 100365
• Molecular Formular: C10H8BrF3O
• Molecular Mass: 281.0691296
• Monoisotopic Mass: 279.97106154
• SMILES: O=C(c1ccc(cc1)C(F)(F)F)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C(F)(F)F)Br
• InChI: InChI=1S/C10H8BrF3O/c1-6(11)9(15)7-2-4-8(5-3-7)10(12,13)14/h2-6H,1H3
• InChIKey: NFXCMWCJLDRJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 2-Bromo-1-[4-(trifluoromethyl)phenyl]propan-1-one; 4-(2-Bromopropanoyl)benzotrifluoride; 2-Bromo-4'-(trifluoromethyl)propiophenone

Database IDs

• CAS Number: 95728-57-7
• PubChem SID: 162086382
• PubChem CID: 10423819

CALCULATED PROPERTIES

• Acid pKa: 15.887417
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.700345
• LogD (pH = 7.4): 3.700345
• Log P: 3.700345
• Molar Refractivity: 54.6651 cm^3
• Polarizability: 20.073587 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Lachrymatory