ethyl 2-(3-chlorophenyl)-2-cyanoacetate

• ChemBase ID: 797715
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: C(C(=O)OCC)(C#N)c1cc(ccc1)Cl
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)Cl)C#N
• InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3
• InChIKey: YRJLGZCWCQCFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chlorophenyl)-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-(3-chlorophenyl)-2-cyanoacetate
• Synonyms: (3-Chloro-phenyl)-cyano-acetic acid ethyl ester

Database IDs

• CAS Number: 92847-34-2

CALCULATED PROPERTIES

• Acid pKa: 18.442028
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5103686
• LogD (pH = 7.4): 2.5103686
• Log P: 2.5103686
• Molar Refractivity: 56.9591 cm^3
• Polarizability: 22.037611 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%