rel-(1R,2S)-2-hydroxycyclohexane-1-carbonitrile

• ChemBase ID: 815927
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: [C@@H]1([C@@H](CCCC1)C#N)O
• Canonical SMILES: N#C[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2/t6-,7+/m0/s1
• InChIKey: MFPCXQNVYPKUSM-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-hydroxycyclohexane-1-carbonitrile
• IUPAC Traditional name: rel-(1R,2S)-2-hydroxycyclohexane-1-carbonitrile
• Synonyms: TRANS-2-CYANO-1-CYCLOHEXANOL

Database IDs

• CAS Number: 125291-55-6

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

Product Information

• Purity: 98%