methyl 2-cyano-5-methoxy-4-methylbenzoate

• ChemBase ID: 61914
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c(C#N)cc(c(c1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1C#N)C
• InChI: InChI=1S/C11H11NO3/c1-7-4-8(6-12)9(11(13)15-3)5-10(7)14-2/h4-5H,1-3H3
• InChIKey: RKAGQNNBFLRZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-5-methoxy-4-methylbenzoate
• IUPAC Traditional name: methyl 2-cyano-5-methoxy-4-methylbenzoate
• Synonyms: Methyl 2-cyano-5-methoxy-4-methylbenzoate

Database IDs

• MDL Number: MFCD20921584
• PubChem SID: 162027653
• PubChem CID: 66545177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.188569
• LogD (pH = 7.4): 2.188569
• Log P: 2.188569
• Molar Refractivity: 55.3093 cm^3
• Polarizability: 20.884043 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%