(3S)-4-chloro-3-hydroxybutanenitrile

• ChemBase ID: 286695
• Molecular Formular: C4H6ClNO
• Molecular Mass: 119.54954
• Monoisotopic Mass: 119.0137915
• SMILES: N#CC[C@H](O)CCl
• Canonical SMILES: O[C@H](CCl)CC#N
• InChI: InChI=1S/C4H6ClNO/c5-3-4(7)1-2-6/h4,7H,1,3H2/t4-/m0/s1
• InChIKey: LHBPNZDUNCZWFL-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-chloro-3-hydroxybutanenitrile
• IUPAC Traditional name: (3S)-4-chloro-3-hydroxybutanenitrile
• Synonyms: (S)-4-Chloro-3-hydroxybutyronitrile

Database IDs

• CAS Number: 127913-44-4
• PubChem SID: 180672226
• PubChem CID: 7020425

CALCULATED PROPERTIES

• Acid pKa: 13.706645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.021375246
• LogD (pH = 7.4): -0.021375457
• Log P: -0.021375243
• Molar Refractivity: 27.0381 cm^3
• Polarizability: 10.489593 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%