methyl 3-chloro-2-cyanobenzoate

• ChemBase ID: 798786
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1(C(=O)OC)c(c(ccc1)Cl)C#N
• Canonical SMILES: COC(=O)c1cccc(c1C#N)Cl
• InChI: InChI=1S/C9H6ClNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3
• InChIKey: LAEKWGYLESVYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-cyanobenzoate
• IUPAC Traditional name: methyl 3-chloro-2-cyanobenzoate
• Synonyms: methyl 3-chloro-2-cyanobenzoate

Database IDs

• CAS Number: 1211594-32-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4368637
• LogD (pH = 7.4): 2.4368637
• Log P: 2.4368637
• Molar Refractivity: 48.6097 cm^3
• Polarizability: 18.520378 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%