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

• ChemBase ID: 70553
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: C(=O)(c1c(C(=O)OC)cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
• InChIKey: XWBDWELWBUWSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 4-nitrobenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 4-nitrophthalate
• Synonyms: Dimethyl 4-nitrophthalate; Dimethyl 4-nitrophthalate; Dimethyl 4-nitrobenzene-1,2-dicarboxylate; 4-Nitrophthalic acid dimethyl ester; 4-硝基邻苯二甲酸二甲酯

Database IDs

• CAS Number: 610-22-0
• EC Number: 210-212-7
• MDL Number: MFCD00017191
• Beilstein Number: 1886234
• PubChem SID: 24886608; 162036268; 24862758
• PubChem CID: 69119

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: 21.229448 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.); 65-67 °C; 65-68°C
• Boiling Point: 192-195 °C/25 mmHg(lit.); 192-195°C/25mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%
• Grade: purum
• Linear Formula: O2NC6H3-1,2-(CO2CH3)2

DETAILS

Sigma Aldrich - 367486

Packaging
1, 5 g in glass bottle