2-(3-hydroxyprop-1-yn-1-yl)benzonitrile

• ChemBase ID: 91651
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: OCC#Cc1c(cccc1)C#N
• Canonical SMILES: OCC#Cc1ccccc1C#N
• InChI: InChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-2,4-5,12H,7H2
• InChIKey: ABSXJTJGIGJBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyprop-1-yn-1-yl)benzonitrile
• IUPAC Traditional name: 2-(3-hydroxyprop-1-yn-1-yl)benzonitrile
• Synonyms: 2-(3-Hydroxyprop-1-ynyl)benzonitrile; 2-(3-hydroxy-1-propyn-1-yl)benzonitrile

Database IDs

• CAS Number: 210884-99-4
• MDL Number: MFCD04039091
• PubChem SID: 162078350
• PubChem CID: 4127353

CALCULATED PROPERTIES

• Acid pKa: 14.07722
• 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: 17.194712 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant