1,3-dimethyl 2-(2-chloro-6-nitrophenyl)propanedioate

• ChemBase ID: 41709
• Molecular Formular: C11H10ClNO6
• Molecular Mass: 287.6532
• Monoisotopic Mass: 287.01966473
• SMILES: c1ccc(c(c1Cl)C(C(=O)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(c1c(Cl)cccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)8-6(12)4-3-5-7(8)13(16)17/h3-5,9H,1-2H3
• InChIKey: IPIPPPPYURNJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2-chloro-6-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2-chloro-6-nitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(2-chloro-6-nitrophenyl)malonate

Database IDs

• CAS Number: 147124-36-5
• MDL Number: MFCD03787565
• PubChem SID: 162046472
• PubChem CID: 1480683

CALCULATED PROPERTIES

• Acid pKa: 8.376479
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1809134
• LogD (pH = 7.4): 2.1379347
• Log P: 2.18149
• Molar Refractivity: 65.325 cm^3
• Polarizability: 25.061563 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%