1-(4-bromo-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 42677
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(c(cc(cc1)Br)O)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1O)Br
• InChI: InChI=1S/C9H9BrO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2H2,1H3
• InChIKey: CPZPNEVIZAJTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-bromo-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(4-Bromo-2-hydroxyphenyl)-1-propanone

Database IDs

• CAS Number: 17764-92-0
• MDL Number: MFCD03791251
• PubChem SID: 162047440
• PubChem CID: 140282

CALCULATED PROPERTIES

• Acid pKa: 9.469711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3465703
• LogD (pH = 7.4): 3.3429615
• Log P: 3.3466165
• Molar Refractivity: 50.6914 cm^3
• Polarizability: 19.358799 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 49 °C; 48-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%