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

• ChemBase ID: 91652
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: OCC#Cc1cc(ccc1)C#N
• Canonical SMILES: OCC#Cc1cccc(c1)C#N
• InChI: InChI=1S/C10H7NO/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2
• InChIKey: VQBKNKNTCZEENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05022491
• PubChem SID: 162078351
• PubChem CID: 4447129

CALCULATED PROPERTIES

• Acid pKa: 14.112178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5358362
• LogD (pH = 7.4): 1.5358361
• Log P: 1.5358362
• Molar Refractivity: 44.2274 cm^3
• Polarizability: 17.192562 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant