4-hydroxybutanenitrile

• ChemBase ID: 272878
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N#CCCCO
• Canonical SMILES: OCCCC#N
• InChI: InChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2
• InChIKey: BAQQRABCRRQRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybutanenitrile
• IUPAC Traditional name: 4-hydroxybutanenitrile
• Synonyms: 4-hydroxybutanenitrile

Database IDs

• MDL Number: MFCD00092621
• PubChem SID: 164328788
• PubChem CID: 220705

CALCULATED PROPERTIES

• Acid pKa: 15.938808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45697096
• LogD (pH = 7.4): -0.45697096
• Log P: -0.45697096
• Molar Refractivity: 22.7796 cm^3
• Polarizability: 8.581248 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%