ethyl 2,3-difluoro-5-nitrobenzoate

• ChemBase ID: 275763
• Molecular Formular: C9H7F2NO4
• Molecular Mass: 231.1529864
• Monoisotopic Mass: 231.03431415
• SMILES: c1(c(c(cc([N+](=O)[O-])c1)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cc(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO4/c1-2-16-9(13)6-3-5(12(14)15)4-7(10)8(6)11/h3-4H,2H2,1H3
• InChIKey: NHEKHQXERSEBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-difluoro-5-nitrobenzoate
• IUPAC Traditional name: ethyl 2,3-difluoro-5-nitrobenzoate
• Synonyms: ethyl 2,3-difluoro-5-nitrobenzoate

Database IDs

• MDL Number: MFCD16836309
• PubChem SID: 164331673
• PubChem CID: 54593849

CALCULATED PROPERTIES

• Acid pKa: 18.969118
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5589187
• LogD (pH = 7.4): 2.5589187
• Log P: 2.5589187
• Molar Refractivity: 50.5894 cm^3
• Polarizability: 18.191671 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%