methyl 4-cyano-2-methoxybenzoate

• ChemBase ID: 242535
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(C(=O)OC)c(cc(C#N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)C#N
• InChI: InChI=1S/C10H9NO3/c1-13-9-5-7(6-11)3-4-8(9)10(12)14-2/h3-5H,1-2H3
• InChIKey: JFCISGMVSHCQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-cyano-2-methoxybenzoate
• Synonyms: methyl 4-cyano-2-methoxybenzoate

Database IDs

• MDL Number: MFCD18399095
• PubChem SID: 164298445
• PubChem CID: 57426183

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: 19.124699 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%