methyl 5-chloro-2-cyanobenzoate

• ChemBase ID: 287346
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: O=C(OC)c1cc(Cl)ccc1C#N
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C9H6ClNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3
• InChIKey: RGFRWPAIDRIKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-cyanobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-cyanobenzoate
• Synonyms: Methyl 5-chloro-2-cyanobenzoate

Database IDs

• CAS Number: 439117-38-1
• PubChem SID: 180672877
• PubChem CID: 12052442

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: 18.503138 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%