methyl 2-cyano-5-methoxybenzoate

• ChemBase ID: 798064
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(C(=O)OC)c(ccc(c1)OC)C#N
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)C#N
• InChI: InChI=1S/C10H9NO3/c1-13-8-4-3-7(6-11)9(5-8)10(12)14-2/h3-5H,1-2H3
• InChIKey: YIRZMMZVHCFIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-cyano-5-methoxybenzoate
• Synonyms: Methyl 2-Cyano-5-methoxy-benzoate

Database IDs

• CAS Number: 127510-95-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6751477
• LogD (pH = 7.4): 1.6751477
• Log P: 1.6751477
• Molar Refractivity: 50.2681 cm^3
• Polarizability: 19.124361 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%