1-(3,4-dihydroxyphenyl)propan-1-one

• ChemBase ID: 107427
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: CCC(=O)c1ccc(O)c(O)c1
• Canonical SMILES: CCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3
• InChIKey: HNWIHBDMOYWCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)propan-1-one
• Synonyms: 3,4-DIHYDROXYPROPIOPHENONE; 3',4'-Dihydroxypropiophenone; 3',4'-二羟基苯丙酮

Database IDs

• CAS Number: 7451-98-1
• MDL Number: MFCD00016440
• PubChem SID: 162088799
• PubChem CID: 96267

CALCULATED PROPERTIES

• Acid pKa: 7.8961606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6225705
• LogD (pH = 7.4): 1.5050535
• Log P: 1.6242986
• Molar Refractivity: 45.0495 cm^3
• Polarizability: 17.126495 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203691

MP Biomedicals Rare Chemical collection