methyl 6-cyano-3-methoxy-2-methylbenzoate

• ChemBase ID: 61915
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c(c(ccc1C#N)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C#N)ccc(c1C)OC
• InChI: InChI=1S/C11H11NO3/c1-7-9(14-2)5-4-8(6-12)10(7)11(13)15-3/h4-5H,1-3H3
• InChIKey: WPXGTTINFFCURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyano-3-methoxy-2-methylbenzoate
• IUPAC Traditional name: methyl 6-cyano-3-methoxy-2-methylbenzoate
• Synonyms: Methyl 6-cyano-3-methoxy-2-methylbenzoate

Database IDs

• CAS Number: 55289-18-4
• MDL Number: MFCD20921585
• PubChem SID: 162027654
• PubChem CID: 66545179

CALCULATED PROPERTIES

• Log P: 2.188569
• Molar Refractivity: 55.3093 cm^3
• Polarizability: 20.885044 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.188569
• LogD (pH = 7.4): 2.188569

PROPERTIES

Physical Property

• Melting Point: 73 - 74 °C; 73-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%