2-(3-hydroxypropoxy)benzonitrile

• ChemBase ID: 235897
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#Cc1c(OCCCO)cccc1
• Canonical SMILES: OCCCOc1ccccc1C#N
• InChI: InChI=1S/C10H11NO2/c11-8-9-4-1-2-5-10(9)13-7-3-6-12/h1-2,4-5,12H,3,6-7H2
• InChIKey: KKTVUJBNEWTVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11204586
• PubChem SID: 164291807
• PubChem CID: 43089942

CALCULATED PROPERTIES

• Acid pKa: 15.898742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0415285
• LogD (pH = 7.4): 1.0415285
• Log P: 1.0415285
• Molar Refractivity: 49.4005 cm^3
• Polarizability: 18.980728 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%