1,4-dimethyl 2-nitrobenzene-1,4-dicarboxylate

• ChemBase ID: 148330
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
• InChIKey: PAYWCKGMOYQZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-nitrobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-nitrobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl 2-nitrobenzene-1,4-dicarboxylate; Dimethyl nitroterephthalate; 2-Nitrobenzene-1,4-dicarboxylic acid dimethyl ester; 2-Nitroterephthalic acid dimethyl ester; Dimethyl 2-nitroterephthalate; Dimethyl 2-nitroterephthalate; 硝基对苯二甲酸二甲酯; 2-硝基对苯二甲酸二甲酯; 2-硝基对苯二酸二甲酯

Database IDs

• CAS Number: 5292-45-5
• EC Number: 226-134-1
• MDL Number: MFCD00008422
• Beilstein Number: 1993064
• PubChem SID: 24852327; 162242506
• PubChem CID: 21364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9201839
• LogD (pH = 7.4): 1.9201839
• Log P: 1.9201839
• Molar Refractivity: 56.4291 cm^3
• Polarizability: 21.230513 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C; 73-76 °C(lit.)

Safety Information

• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: O2NC6H3-1,4-(CO2CH3)2

DETAILS

Sigma Aldrich - 205362

Packaging
250 g in poly bottle