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

• ChemBase ID: 91647
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: O=Cc1cccc(c1)C#CCO
• Canonical SMILES: OCC#Cc1cccc(c1)C=O
• InChI: InChI=1S/C10H8O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1,3-4,7-8,11H,6H2
• InChIKey: QEWITDXVUVFUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170859-74-2
• MDL Number: MFCD04039087
• PubChem SID: 162078346
• PubChem CID: 3422576

CALCULATED PROPERTIES

• Acid pKa: 14.113647
• 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: 17.255217 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant