methyl 1-cyanocyclopropane-1-carboxylate

• ChemBase ID: 43434
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C1C(C1)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C1(CC1)C#N
• InChI: InChI=1S/C6H7NO2/c1-9-5(8)6(4-7)2-3-6/h2-3H2,1H3
• InChIKey: QNQYMXXUAFDGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyanocyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-cyanocyclopropane-1-carboxylate
• Synonyms: methyl 1-cyanocyclopropane-1-carboxylate; Methyl 1-cyanocyclopropanecarboxylate; 1-CYANO-CYCLOPROPANECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 6914-73-4
• MDL Number: MFCD09033250
• PubChem SID: 162048197
• PubChem CID: 353030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5080003
• LogD (pH = 7.4): 0.5080003
• Log P: 0.5080003
• Molar Refractivity: 30.0095 cm^3
• Polarizability: 11.729924 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): -0.311

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%