methyl 3-chloro-4-cyanobenzoate

• ChemBase ID: 289569
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: COC(=O)c1cc(Cl)c(cc1)C#N
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)C#N
• InChI: InChI=1S/C9H6ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
• InChIKey: KDNFJYKKFLHZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-cyanobenzoate
• IUPAC Traditional name: methyl 3-chloro-4-cyanobenzoate
• Synonyms: Methyl 3-chloro-4-cyanobenzoate

Database IDs

• CAS Number: 214759-66-7
• MDL Number: MFCD12756074
• PubChem SID: 180675100
• PubChem CID: 19076698

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: 18.51825 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%