(3S)-3-hydroxybutanenitrile

• ChemBase ID: 797184
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C(#N)C[C@H](C)O
• Canonical SMILES: C[C@@H](CC#N)O
• InChI: InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m0/s1
• InChIKey: BYJAJQGCMSBKPB-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxybutanenitrile
• IUPAC Traditional name: (3S)-3-hydroxybutanenitrile
• Synonyms: (S)-3-Hydroxybutanenitrile

Database IDs

• CAS Number: 123689-95-2

CALCULATED PROPERTIES

• Acid pKa: 14.972165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32905713
• LogD (pH = 7.4): -0.32905716
• Log P: -0.32905713
• Molar Refractivity: 22.4434 cm^3
• Polarizability: 8.581248 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%