3,5-dinitrobenzoyl chloride

• ChemBase ID: 75284
• Molecular Formular: C7H3ClN2O5
• Molecular Mass: 230.56212
• Monoisotopic Mass: 229.97304889
• SMILES: [N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl)[O-]
• Canonical SMILES: ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
• InChIKey: NNOHXABAQAGKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 3,5-dinitro-
• Synonyms: 3,5-Dinitrobenzoyl chloride; 3,5-Dinitrobenzoyl chloride; DNBC; 3,5-二硝基苯甲酰氯

Database IDs

• CAS Number: 99-33-2
• EC Number: 202-750-6
• MDL Number: MFCD00007248
• Beilstein Number: 990249
• PubChem SID: 162040202; 24849603; 24866325
• PubChem CID: 7432

CALCULATED PROPERTIES

• Acid pKa: 18.350302
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0441267
• LogD (pH = 7.4): 2.0441267
• Log P: 2.0441267
• Molar Refractivity: 51.8221 cm^3
• Polarizability: 18.178328 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 68-69 °C(lit.); 68-69°C; 68-71 °C
• Boiling Point: 196 °C/11 mmHg(lit.); 196°C/11mm
• Vapor Density: 7.6 (vs air)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Corrosive
• RTECS: DM6637000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (AT); 99%
• Grade: purum
• Linear Formula: (O2N)2C6H3COCl

DETAILS

MP Biomedicals - 05205248

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150963

Crystalline
Purity: 99%
Assay: 98%+
Yellowish crystals, used in isolation and purification of Vitamin D₂ . Also reagent for identifying amino acids and alcohols.

Sigma Aldrich - 42030

Other Notes
Reagent for the UV-visible absorption derivatization of alcohols in liquid chromatography1

Sigma Aldrich - 156272

Packaging
25, 100 g in glass bottle