3,5-dinitrobenzoic acid

• ChemBase ID: 69486
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: C(=O)(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
• InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrobenzoic acid
• IUPAC Traditional name: 3,5-dinitrobenzoic acid
• Synonyms: 3,5-Dinitrobenzoic acid; 3,5-Dinitrobenzoic acid; 3,5-二硝基苯甲酸

Database IDs

• CAS Number: 99-34-3
• EC Number: 202-751-1
• MDL Number: MFCD00007253
• Beilstein Number: 1914286
• Merck Index: 143276
• PubChem SID: 162035212; 24847456
• PubChem CID: 7433
• CHEMBL: 118713
• Chemspider ID: 7155
• Wikipedia Title: 3,5-Dinitrobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.8606427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0769414
• LogD (pH = 7.4): -1.9781802
• Log P: 1.5107971
• Molar Refractivity: 45.9552 cm^3
• Polarizability: 16.75775 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow or colourless crystals
• Melting Point: 204-206 °C(lit.); 204-208°C; 204-208°C; 205–207 °C; 205-207°C; 207-208 °C
• Density: 1.680; 1.683

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DG9140700
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 2811; UN1325
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 11-22-36/37/38; 22-36/37/38; R:36/37/38
• Safety Statements: 26; 26-36/37; S:20-25-26-37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H228; H302-H315-H319-H335-H413
• GHS Precautionary statements: P210-P241-P301+P310-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥98.0% (HPLC); 95+%; 98%; 98+%; 99%
• Grade: purum; Standard for quantitative NMR; TraceCERT®
• Suitability: suitable for photographic applications
• Ignition Residue: ≤0.1%
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (O2N)2C6H3CO2H

DETAILS

MP Biomedicals - 05202683

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150962

Crystalline
Purity: >99%
Used for synthesis of pharmaceuticals and X-ray contrast media.

Sigma Aldrich - 121258

Application
Reagent used in the derivatization of resins1 and the determination of ampicillin.2
Packaging
100, 500 g in poly bottle

Sigma Aldrich - 15639

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemical Shift: 9.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: DMSO-d6
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Certified Standards for Quantitative 1H-NMR (qNMR)