methyl 1-cyanocyclobutane-1-carboxylate

• ChemBase ID: 43129
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C1(C(=O)OC)(C#N)CCC1
• Canonical SMILES: COC(=O)C1(CCC1)C#N
• InChI: InChI=1S/C7H9NO2/c1-10-6(9)7(5-8)3-2-4-7/h2-4H2,1H3
• InChIKey: WCTZTNWBOZFXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyanocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-cyanocyclobutane-1-carboxylate
• Synonyms: methyl 1-cyanocyclobutane-1-carboxylate; Methyl 1-cyanocyclobutanecarboxylate

Database IDs

• CAS Number: 58920-79-9
• MDL Number: MFCD10758063
• PubChem SID: 162047892
• PubChem CID: 25918826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.952569
• LogD (pH = 7.4): 0.952569
• Log P: 0.952569
• Molar Refractivity: 34.6105 cm^3
• Polarizability: 13.552193 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): 0.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%