4-hydroxycyclohexane-1-carbonitrile

• ChemBase ID: 69061
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1(CCC(CC1)O)C#N
• Canonical SMILES: OC1CCC(CC1)C#N
• InChI: InChI=1S/C7H11NO/c8-5-6-1-3-7(9)4-2-6/h6-7,9H,1-4H2
• InChIKey: WXWQWXGBEHIOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxycyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-hydroxycyclohexane-1-carbonitrile
• Synonyms: 4-Hydroxycyclohexanecarbonitrile

Database IDs

• CAS Number: 24056-34-6
• MDL Number: MFCD13688990
• PubChem SID: 162034790
• PubChem CID: 12617272

CALCULATED PROPERTIES

• Acid pKa: 17.706217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5613868
• LogD (pH = 7.4): 0.5613868
• Log P: 0.5613868
• Molar Refractivity: 34.4947 cm^3
• Polarizability: 13.362658 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%