1-(3-hydroxyphenyl)propan-1-one

• ChemBase ID: 294134
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CCC(=O)c1cccc(O)c1
• Canonical SMILES: CCC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
• InChIKey: YXOGDBMOFMQLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3-Hydroxyphenyl)propan-1-one

Database IDs

• CAS Number: 13103-80-5
• MDL Number: MFCD03428514
• PubChem SID: 180679665
• PubChem CID: 83141

CALCULATED PROPERTIES

• Acid pKa: 8.9135065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9276973
• LogD (pH = 7.4): 1.9148357
• Log P: 1.9278638
• Molar Refractivity: 43.0686 cm^3
• Polarizability: 16.505352 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%