3-(3-hydroxypropoxy)benzonitrile

• ChemBase ID: 235898
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#Cc1cc(OCCCO)ccc1
• Canonical SMILES: OCCCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H11NO2/c11-8-9-3-1-4-10(7-9)13-6-2-5-12/h1,3-4,7,12H,2,5-6H2
• InChIKey: QDSIQSCWKHVQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11629464
• PubChem SID: 164291808
• PubChem CID: 43214050

CALCULATED PROPERTIES

• Acid pKa: 15.898743
• 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: 18.978664 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%