ethyl 3-(1-cyanocyclopropyl)benzoate

• ChemBase ID: 799064
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(C(=O)OCC)cc(ccc1)C1(CC1)C#N
• Canonical SMILES: CCOC(=O)c1cccc(c1)C1(C#N)CC1
• InChI: InChI=1S/C13H13NO2/c1-2-16-12(15)10-4-3-5-11(8-10)13(9-14)6-7-13/h3-5,8H,2,6-7H2,1H3
• InChIKey: UGDLBYBZBRWYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-cyanocyclopropyl)benzoate
• IUPAC Traditional name: ethyl 3-(1-cyanocyclopropyl)benzoate
• Synonyms: ethyl 3-(1-cyanocyclopropyl)benzoate

Database IDs

• CAS Number: 124276-81-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6645026
• LogD (pH = 7.4): 2.6645026
• Log P: 2.6645026
• Molar Refractivity: 60.3921 cm^3
• Polarizability: 23.063318 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%