methyl 4-cyano-3-methylbenzoate

• ChemBase ID: 287741
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O=C(OC)c1ccc(C#N)c(C)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)C#N
• InChI: InChI=1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
• InChIKey: LIXWSMOADOOTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-3-methylbenzoate
• IUPAC Traditional name: methyl 4-cyano-3-methylbenzoate
• Synonyms: Methyl 4-cyano-3-methylbenzoate

Database IDs

• CAS Number: 25978-68-1
• PubChem SID: 180673272
• PubChem CID: 19969932

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: 18.345959 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%