4-(3-hydroxyphenyl)benzaldehyde

• ChemBase ID: 76537
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: O=Cc1ccc(cc1)c1cc(ccc1)O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)O
• InChI: InChI=1S/C13H10O2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-9,15H
• InChIKey: NNZHMXXGNYZGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyphenyl)benzaldehyde
• IUPAC Traditional name: 4-(3-hydroxyphenyl)benzaldehyde
• Synonyms: 3'-Hydroxy [1, 1'-biphenyl]-4-carboxaldehyde

Database IDs

• MDL Number: MFCD04117376
• PubChem SID: 162041441
• PubChem CID: 2759296

CALCULATED PROPERTIES

• Acid pKa: 9.821136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0293875
• LogD (pH = 7.4): 3.0277743
• Log P: 3.0294082
• Molar Refractivity: 59.7591 cm^3
• Polarizability: 23.826532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true