3-(methoxycarbonyl)-5-nitrobenzoic acid

• ChemBase ID: 139930
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
• InChIKey: ZCRNIIJXDRYWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-5-nitrobenzoic acid
• Synonyms: Monomethyl 5-nitrobenzene-1,3-dicarboxylate; mono-Methyl 5-nitroisophthalate; Methyl hydrogen 5-nitroisophthalate; 5-Nitroisophthalic acid monomethyl ester; 3-(methoxycarbonyl)-5-nitrobenzoic acid; 5-硝基苯-1,3-二甲酸单甲酯; 5-硝基间苯二甲酸单甲酯

Database IDs

• CAS Number: 1955-46-0
• EC Number: 217-793-6
• MDL Number: MFCD00009793
• Beilstein Number: 1469253
• PubChem SID: 24862621; 162234177; 24854243
• PubChem CID: 74776

CALCULATED PROPERTIES

• Acid pKa: 3.242095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.663368
• LogD (pH = 7.4): -1.8634468
• Log P: 1.5742899
• Molar Refractivity: 51.66 cm^3
• Polarizability: 19.188957 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182 °C; 180-182 °C(lit.); 180-185°C; 183 - 185°C
• Hydrophobicity(logP): 1.869

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 99%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: O2NC6H3-3-(CO2H)CO2CH3

DETAILS

Sigma Aldrich - 237388

Packaging
100 g in glass bottle

Sigma Aldrich - 31200

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