2-bromo-1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one

• ChemBase ID: 97386
• Molecular Formular: C9H8BrFO3
• Molecular Mass: 263.0604232
• Monoisotopic Mass: 261.96408434
• SMILES: Oc1cc(c(cc1OC)C(=O)CBr)F
• Canonical SMILES: BrCC(=O)c1cc(OC)c(cc1F)O
• InChI: InChI=1S/C9H8BrFO3/c1-14-9-2-5(8(13)4-10)6(11)3-7(9)12/h2-3,12H,4H2,1H3
• InChIKey: RMETYQMWSZTJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethanone
• Synonyms: 2-Bromo-2'-fluoro-4'-hydroxy-5'-methoxyacetophenone; 4-(Bromoacetyl)-5-fluoro-2-methoxyphenol; 2-Bromo-1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one; 2-Fluoro-4-hydroxy-5-methoxyphenacyl bromide

Database IDs

• CAS Number: 1065076-50-7
• MDL Number: MFCD11101446
• PubChem SID: 162083996
• PubChem CID: 45933643

CALCULATED PROPERTIES

• Acid pKa: 7.371553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9294468
• LogD (pH = 7.4): 1.6234854
• Log P: 1.9351977
• Molar Refractivity: 52.858 cm^3
• Polarizability: 19.904057 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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