4-(2-hydroxyethoxy)benzonitrile

• ChemBase ID: 273208
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9NO2/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2
• InChIKey: NDOQCISMESWUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethoxy)benzonitrile
• IUPAC Traditional name: 4-(2-hydroxyethoxy)benzonitrile
• Synonyms: 4-(2-hydroxyethoxy)benzonitrile

Database IDs

• MDL Number: MFCD00832129
• PubChem SID: 164329118
• PubChem CID: 2729308

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98156875
• LogD (pH = 7.4): 0.9815687
• Log P: 0.98156875
• Molar Refractivity: 44.5351 cm^3
• Polarizability: 17.13923 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%