4-(hydroxymethyl)benzaldehyde

• ChemBase ID: 294916
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: OCc1ccc(C=O)cc1
• Canonical SMILES: OCc1ccc(cc1)C=O
• InChI: InChI=1S/C8H8O2/c9-5-7-1-2-8(6-10)4-3-7/h1-5,10H,6H2
• InChIKey: ZFHUHPNDGVGXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)benzaldehyde
• IUPAC Traditional name: 4-(hydroxymethyl)benzaldehyde
• Synonyms: 4-(Hydroxymethyl)benzaldehyde

Database IDs

• CAS Number: 52010-97-6
• MDL Number: MFCD11870191
• PubChem SID: 180680447
• PubChem CID: 556330

CALCULATED PROPERTIES

• Acid pKa: 14.8962345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9183984
• LogD (pH = 7.4): 0.9183984
• Log P: 0.9183984
• Molar Refractivity: 39.4579 cm^3
• Polarizability: 14.674476 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%