methyl 4-cyano-2,6-difluorobenzoate

• ChemBase ID: 236275
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: c1(c(cc(C#N)cc1F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(F)cc(cc1F)C#N
• InChI: InChI=1S/C9H5F2NO2/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3H,1H3
• InChIKey: JNWKZRDYQQSUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 4-cyano-2,6-difluorobenzoate
• Synonyms: methyl 4-cyano-2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD17170439
• PubChem SID: 164292185
• PubChem CID: 53416346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.118223
• LogD (pH = 7.4): 2.118223
• Log P: 2.118223
• Molar Refractivity: 44.2377 cm^3
• Polarizability: 16.153898 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%