1,3-dimethyl 5-nitrobenzene-1,3-dicarboxylate

• ChemBase ID: 70403
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
• InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-nitrobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-nitrobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-nitroisophthalate; 5-Nitrobenzene-1,3-dicarboxylic acid dimethyl ester; 5-Nitroisophthalic acid dimethyl ester; Dimethyl 5-nitroisophthalate 98+%; Dimethyl 5-nitrobenzene-1,3-dicarboxylate; Dimethyl 5-nitroisophthalate; 5-硝基苯-1,3-二羧酸二甲酯; 5-硝基间苯二甲酸二甲酯

Database IDs

• CAS Number: 57052-99-0; 13290-96-5
• EC Number: 236-307-3
• MDL Number: MFCD00008429
• Beilstein Number: 2140916
• PubChem SID: 24862618; 24854242; 162036122
• PubChem CID: 83316

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: 21.22613 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 121-125°C; 123-125 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CZ4340000
• German water hazard class: 2
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%; 98+%
• Grade: PESTANAL®, analytical standard
• Linear Formula: O2NC6H3-1,3-(CO2CH3)2

DETAILS

Sigma Aldrich - 237361

Packaging
25 g in poly bottle

Sigma Aldrich - 36614

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH