2-hydroxycyclohexane-1-carbonitrile

• ChemBase ID: 267702
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CC1C(O)CCCC1
• Canonical SMILES: N#CC1CCCCC1O
• InChI: InChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2
• InChIKey: MFPCXQNVYPKUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxycyclohexane-1-carbonitrile
• IUPAC Traditional name: 2-hydroxycyclohexane-1-carbonitrile
• Synonyms: 2-hydroxycyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD00464181
• PubChem SID: 164323612
• PubChem CID: 543100

CALCULATED PROPERTIES

• Acid pKa: 14.321639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7172943
• LogD (pH = 7.4): 0.7172943
• Log P: 0.7172943
• Molar Refractivity: 34.3407 cm^3
• Polarizability: 13.362658 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.307

Product Information

• Purity: 95%