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

• ChemBase ID: 9937
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1c(c(cc(c1)C(=O)C)O)O
• Canonical SMILES: CC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
• InChIKey: UCQUAMAQHHEXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 3',4'-dihydroxyacetophenone
• Synonyms: 3',4'-Dihydroxyacetophenone; 3',4'-Dihydroxyacetophenone

Database IDs

• CAS Number: 1197-09-7
• MDL Number: MFCD00016439
• PubChem SID: 160973244
• PubChem CID: 14530

CALCULATED PROPERTIES

• Acid pKa: 7.904931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92206913
• LogD (pH = 7.4): 0.8066012
• Log P: 0.9237627
• Molar Refractivity: 40.4226 cm^3
• Polarizability: 15.293241 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%