1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate

• ChemBase ID: 290222
• Molecular Formular: C11H10FNO6
• Molecular Mass: 271.1986032
• Monoisotopic Mass: 271.04921527
• SMILES: O=C(OC)C(c1cccc(F)c1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1[N+](=O)[O-])F)C(=O)OC
• InChI: InChI=1S/C11H10FNO6/c1-18-10(14)8(11(15)19-2)6-4-3-5-7(12)9(6)13(16)17/h3-5,8H,1-2H3
• InChIKey: OGJCUSFTJIEQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(3-fluoro-2-nitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(3-fluoro-2-nitrophenyl)malonate

Database IDs

• CAS Number: 872141-24-7
• PubChem SID: 180675753
• PubChem CID: 24824212

CALCULATED PROPERTIES

• Acid pKa: 8.725696
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7198892
• LogD (pH = 7.4): 1.7001143
• Log P: 1.7201473
• Molar Refractivity: 59.7324 cm^3
• Polarizability: 22.914644 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%