methyl 2-cyano-4-fluoro-5-methoxybenzoate

• ChemBase ID: 61913
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1(c(C#N)cc(c(c1)OC)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1C#N)F
• InChI: InChI=1S/C10H8FNO3/c1-14-9-4-7(10(13)15-2)6(5-12)3-8(9)11/h3-4H,1-2H3
• InChIKey: BCLPGYZAAGVJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-4-fluoro-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-cyano-4-fluoro-5-methoxybenzoate
• Synonyms: Methyl 2-cyano-4-fluoro-5-methoxybenzoate

Database IDs

• MDL Number: MFCD20482373
• PubChem SID: 162027652
• PubChem CID: 66545202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8178496
• LogD (pH = 7.4): 1.8178496
• Log P: 1.8178496
• Molar Refractivity: 50.4845 cm^3
• Polarizability: 18.887196 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%