4-hydroxyoxane-4-carbonitrile

• ChemBase ID: 270405
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N#CC1(CCOCC1)O
• Canonical SMILES: N#CC1(O)CCOCC1
• InChI: InChI=1S/C6H9NO2/c7-5-6(8)1-3-9-4-2-6/h8H,1-4H2
• InChIKey: OXFYWRXLEMQSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyoxane-4-carbonitrile
• IUPAC Traditional name: 4-hydroxyoxane-4-carbonitrile
• Synonyms: 4-hydroxyoxane-4-carbonitrile

Database IDs

• MDL Number: MFCD12087857
• PubChem SID: 164326315
• PubChem CID: 13759798

CALCULATED PROPERTIES

• Acid pKa: 12.077807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7933118
• LogD (pH = 7.4): -0.7933208
• Log P: -0.79331166
• Molar Refractivity: 31.8405 cm^3
• Polarizability: 12.265506 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%