1-(4-bromo-2-hydroxy-5-methylphenyl)ethan-1-one

• ChemBase ID: 296588
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: Cc1cc(c(cc1Br)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c(cc1O)Br
• InChI: InChI=1S/C9H9BrO2/c1-5-3-7(6(2)11)9(12)4-8(5)10/h3-4,12H,1-2H3
• InChIKey: BPQABGQSVOUODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-hydroxy-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-2-hydroxy-5-methylphenyl)ethanone
• Synonyms: 4'-Bromo-2'-hydroxy-5'-methylacetophenone; 4'-溴-2'-羟基-5'-甲基苯乙酮

Database IDs

• CAS Number: 50342-17-1
• MDL Number: MFCD08273792
• PubChem SID: 180682119
• PubChem CID: 42553093

CALCULATED PROPERTIES

• Acid pKa: 8.890994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1593268
• LogD (pH = 7.4): 3.1458027
• Log P: 3.159502
• Molar Refractivity: 51.1057 cm^3
• Polarizability: 19.289919 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%