4-(3-hydroxyprop-1-yn-1-yl)benzaldehyde

• ChemBase ID: 91648
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: OCC#Cc1ccc(cc1)C=O
• Canonical SMILES: OCC#Cc1ccc(cc1)C=O
• InChI: InChI=1S/C10H8O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6,8,11H,7H2
• InChIKey: OVQZFRWRLDQPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-yn-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(3-hydroxyprop-1-yn-1-yl)benzaldehyde
• Synonyms: 4-(3-Hydroxyprop-1-ynyl)benzaldehyde; 4-(3-hydroxy-1-propyn-1-yl)benzaldehyde

Database IDs

• CAS Number: 80151-10-6
• MDL Number: MFCD04039088
• PubChem SID: 162078347
• PubChem CID: 4170585

CALCULATED PROPERTIES

• Acid pKa: 14.109267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3922424
• LogD (pH = 7.4): 1.3922423
• Log P: 1.3922424
• Molar Refractivity: 45.0898 cm^3
• Polarizability: 17.255056 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant