2-[(1R,2S)-2-hydroxycyclohexyl]acetonitrile

• ChemBase ID: 286280
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CC[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: N#CC[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C8H13NO/c9-6-5-7-3-1-2-4-8(7)10/h7-8,10H,1-5H2/t7-,8+/m1/s1
• InChIKey: GAFNITUKNVGWAR-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S)-2-hydroxycyclohexyl]acetonitrile
• IUPAC Traditional name: 2-[(1R,2S)-2-hydroxycyclohexyl]acetonitrile
• Synonyms: 2-[(1R,2S)-2-hydroxycyclohexyl]acetonitrile

Database IDs

• MDL Number: MFCD21602759
• PubChem SID: 180671811
• PubChem CID: 10630568

CALCULATED PROPERTIES

• Acid pKa: 14.916254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8279421
• LogD (pH = 7.4): 0.827942
• Log P: 0.8279421
• Molar Refractivity: 38.9928 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): 0.751

Product Information

• Purity: 95%