methyl 1-cyanocyclohexane-1-carboxylate

• ChemBase ID: 43448
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C1CC(CCC1)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C1(CCCCC1)C#N
• InChI: InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
• InChIKey: PVFHKRCUWUPRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyanocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-cyanocyclohexane-1-carboxylate
• Synonyms: Methyl 1-cyanocyclohexanecarboxylate

Database IDs

• CAS Number: 58920-80-2
• MDL Number: MFCD09030934
• PubChem SID: 162048211
• PubChem CID: 11182833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8417063
• LogD (pH = 7.4): 1.8417063
• Log P: 1.8417063
• Molar Refractivity: 43.8125 cm^3
• Polarizability: 17.209942 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%