methyl 2-(2,6-difluoro-3-nitrophenyl)acetate

• ChemBase ID: 806573
• Molecular Formular: C9H7F2NO4
• Molecular Mass: 231.1529864
• Monoisotopic Mass: 231.03431415
• SMILES: O(C(=O)Cc1c(c(ccc1F)[N+](=O)[O-])F)C
• Canonical SMILES: COC(=O)Cc1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO4/c1-16-8(13)4-5-6(10)2-3-7(9(5)11)12(14)15/h2-3H,4H2,1H3
• InChIKey: JJPRWZKMLLWYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,6-difluoro-3-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(2,6-difluoro-3-nitrophenyl)acetate
• Synonyms: METHYL 2-(2,6-DIFLUORO-3-NITROPHENYL)ACETATE

Database IDs

• CAS Number: 361336-79-0

CALCULATED PROPERTIES

• Acid pKa: 17.291508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9822762
• LogD (pH = 7.4): 1.9822762
• Log P: 1.9822762
• Molar Refractivity: 48.888 cm^3
• Polarizability: 18.214447 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%