1-(4-bromophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 41497
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1ccc(cc1)Br)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
• InChIKey: FGROGLJVXNYNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-hydroxyethanone
• Synonyms: 1-(4-Bromophenyl)-2-hydroxyethan-1-one; 4'-Bromo-2-hydroxyacetophenone; 1-(4-Bromophenyl)-2-hydroxy-1-ethanone; 1-(4-bromophenyl)-2-hydroxyethan-1-one

Database IDs

• CAS Number: 3343-45-1
• MDL Number: MFCD00174275
• PubChem SID: 162046260
• PubChem CID: 520633

CALCULATED PROPERTIES

• Acid pKa: 13.784448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4823979
• LogD (pH = 7.4): 1.4823977
• Log P: 1.4823979
• Molar Refractivity: 45.7858 cm^3
• Polarizability: 17.5626 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142°C; 140 - 143 °C; 140-143°C

Safety Information

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

Product Information

• Purity: >95%; 97%