1-(5-bromo-2,4-difluorophenyl)ethan-1-one

• ChemBase ID: 70260
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: C(=O)(C)c1c(cc(c(c1)Br)F)F
• Canonical SMILES: CC(=O)c1cc(Br)c(cc1F)F
• InChI: InChI=1S/C8H5BrF2O/c1-4(12)5-2-6(9)8(11)3-7(5)10/h2-3H,1H3
• InChIKey: KXZHDRBQPYKHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2,4-difluorophenyl)ethanone
• Synonyms: 1-(5-Bromo-2,4-difluorophenyl)ethanone; 1-(5-Bromo-2,4-difluorophenyl)ethan-1-one; 1-(5-Bromo-2,4-difluorophenyl)-1-oxoethane; 5'-Bromo-2',4'-difluoroacetophenone 98%

Database IDs

• CAS Number: 864773-64-8
• MDL Number: MFCD13190613
• PubChem SID: 162035983
• PubChem CID: 20785359

CALCULATED PROPERTIES

• Acid pKa: 15.232697
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5850499
• LogD (pH = 7.4): 2.5850499
• Log P: 2.5850499
• Molar Refractivity: 44.5164 cm^3
• Polarizability: 16.616455 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-32°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%