1-(hydroxymethyl)cyclohexane-1-carbonitrile

• ChemBase ID: 248477
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CC1(CO)CCCCC1
• Canonical SMILES: OCC1(CCCCC1)C#N
• InChI: InChI=1S/C8H13NO/c9-6-8(7-10)4-2-1-3-5-8/h10H,1-5,7H2
• InChIKey: OTFFQLYIFZDRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(hydroxymethyl)cyclohexane-1-carbonitrile
• Synonyms: 1-(hydroxymethyl)cyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD19313177
• PubChem SID: 164304387
• PubChem CID: 15566640

CALCULATED PROPERTIES

• Acid pKa: 14.4321785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2233485
• LogD (pH = 7.4): 1.2233485
• Log P: 1.2233485
• Molar Refractivity: 39.1009 cm^3
• Polarizability: 15.199791 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%