4-(hydroxymethyl)oxane-4-carbonitrile

• ChemBase ID: 60628
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1COCCC1(CO)C#N
• Canonical SMILES: OCC1(CCOCC1)C#N
• InChI: InChI=1S/C7H11NO2/c8-5-7(6-9)1-3-10-4-2-7/h9H,1-4,6H2
• InChIKey: AZJLUZLWQDMMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(hydroxymethyl)oxane-4-carbonitrile
• Synonyms: 4-(Hydroxymethyl)tetrahydro-2H-pyran-4-carbonitrile; 4-(hydroxymethyl)oxane-4-carbonitrile

Database IDs

• MDL Number: MFCD19103514
• PubChem SID: 162026369
• PubChem CID: 24936998

CALCULATED PROPERTIES

• Acid pKa: 14.423922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46914792
• LogD (pH = 7.4): -0.46914795
• Log P: -0.46914792
• Molar Refractivity: 36.6494 cm^3
• Polarizability: 14.090265 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%