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

• ChemBase ID: 70360
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(C(=O)C)c1ccc(cc1)O
• Canonical SMILES: CC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3
• InChIKey: VWMVAQHMFFZQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)propan-2-one
• IUPAC Traditional name: p-hydroxyphenyl-1-propanone; 对羟苯丙酮
• Synonyms: 1-(4-Hydroxyphenyl)propan-2-one; 1-(4-Hydroxyphenyl)-2-propanone; 4-Hydroxyphenylacetone; 4-Hydroxyphenylacetone; 4-羟基苯丙酮

Database IDs

• CAS Number: 770-39-8
• MDL Number: MFCD00210439
• PubChem SID: 162036080
• PubChem CID: 7019274

CALCULATED PROPERTIES

• Acid pKa: 9.498536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6370109
• LogD (pH = 7.4): 1.6336267
• Log P: 1.6370543
• Molar Refractivity: 42.8976 cm^3
• Polarizability: 16.523817 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%; 98+%