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

• ChemBase ID: 91653
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: OCC#Cc1ccc(cc1)C#N
• Canonical SMILES: OCC#Cc1ccc(cc1)C#N
• InChI: InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2
• InChIKey: WUBRVKKUJQPDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-yn-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-hydroxyprop-1-yn-1-yl)benzonitrile
• Synonyms: 4-(3-Hydroxyprop-1-ynyl)benzonitrile

Database IDs

• CAS Number: 80151-16-2
• MDL Number: MFCD00219780
• PubChem SID: 162078352
• PubChem CID: 2822702

CALCULATED PROPERTIES

• Acid pKa: 14.113656
• 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: 17.192118 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%