1,3-dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate

• ChemBase ID: 41710
• Molecular Formular: C11H10ClNO6
• Molecular Mass: 287.6532
• Monoisotopic Mass: 287.01966473
• SMILES: c1c(cc(c(c1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-])Cl
• Canonical SMILES: COC(=O)C(c1ccc(cc1[N+](=O)[O-])Cl)C(=O)OC
• InChI: InChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
• InChIKey: XNQGJNNDVKLNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(4-chloro-2-nitrophenyl)malonate

Database IDs

• CAS Number: 147124-32-1
• MDL Number: MFCD00179451
• PubChem SID: 162046473
• PubChem CID: 2727544

CALCULATED PROPERTIES

• Acid pKa: 9.358012
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1814299
• LogD (pH = 7.4): 2.1767354
• Log P: 2.18149
• Molar Refractivity: 65.325 cm^3
• Polarizability: 25.056667 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%