3-(2-hydroxypropoxy)benzonitrile

• ChemBase ID: 274518
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#Cc1cc(OCC(O)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCC(O)C
• InChI: InChI=1S/C10H11NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
• InChIKey: LNSDAKDPLKABPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxypropoxy)benzonitrile
• IUPAC Traditional name: 3-(2-hydroxypropoxy)benzonitrile
• Synonyms: 3-(2-hydroxypropoxy)benzonitrile

Database IDs

• MDL Number: MFCD12764408
• PubChem SID: 164330428
• PubChem CID: 54593211

CALCULATED PROPERTIES

• Acid pKa: 14.834598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3981438
• LogD (pH = 7.4): 1.3981438
• Log P: 1.3981438
• Molar Refractivity: 48.9539 cm^3
• Polarizability: 18.978548 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%