methyl 2-cyano-3-methylbenzoate

• ChemBase ID: 243046
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c(C(=O)OC)cccc1C)C#N
• Canonical SMILES: COC(=O)c1cccc(c1C#N)C
• InChI: InChI=1S/C10H9NO2/c1-7-4-3-5-8(9(7)6-11)10(12)13-2/h3-5H,1-2H3
• InChIKey: OINKWIOPYXLZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3-methylbenzoate
• IUPAC Traditional name: methyl 2-cyano-3-methylbenzoate
• Synonyms: methyl 2-cyano-3-methylbenzoate

Database IDs

• MDL Number: MFCD18399106
• PubChem SID: 164298956
• PubChem CID: 22343213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3462403
• LogD (pH = 7.4): 2.3462403
• Log P: 2.3462403
• Molar Refractivity: 48.8461 cm^3
• Polarizability: 18.348558 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%