4-(3-hydroxypropyl)benzonitrile

• ChemBase ID: 288856
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: OCCCc1ccc(cc1)C#N
• Canonical SMILES: OCCCc1ccc(cc1)C#N
• InChI: InChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2
• InChIKey: DLSYBKFKTWXZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypropyl)benzonitrile
• IUPAC Traditional name: 4-(3-hydroxypropyl)benzonitrile
• Synonyms: 4-(3-Hydroxypropyl)benzonitrile; 4-(3-Hydroxy-propyl)-benzonitrile

Database IDs

• CAS Number: 83101-12-6
• MDL Number: MFCD09028771
• PubChem SID: 180674387
• PubChem CID: 11084178

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7952222
• LogD (pH = 7.4): 1.7952222
• Log P: 1.7952222
• Molar Refractivity: 47.9515 cm^3
• Polarizability: 18.2245 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%