2-bromo-1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 97830
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: Oc1c(cc(cc1F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(F)cc(c1O)F
• InChI: InChI=1S/C8H5BrF2O2/c9-3-7(12)5-1-4(10)2-6(11)8(5)13/h1-2,13H,3H2
• InChIKey: DWXNXPSJQRPAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-difluoro-2-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-3',5'-difluoro-2'-hydroxyacetophenone; 2-Bromo-1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one; 2-(Bromoacetyl)-4,6-difluorophenol; 3,5-Difluoro-2-hydroxyphenacyl bromide 95%

Database IDs

• CAS Number: 1192815-24-9
• MDL Number: MFCD19053258
• PubChem SID: 162084369
• PubChem CID: 56776446

CALCULATED PROPERTIES

• Acid pKa: 8.870006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8853874
• LogD (pH = 7.4): 2.871234
• Log P: 2.885571
• Molar Refractivity: 46.6112 cm^3
• Polarizability: 17.264383 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67.1-71.6°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon