2-chloro-3,5-dinitropyridine

• ChemBase ID: 89479
• Molecular Formular: C5H2ClN3O4
• Molecular Mass: 203.54008
• Monoisotopic Mass: 202.97338324
• SMILES: [N+](=O)(c1cc(cnc1Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H
• InChIKey: QLHVJBXAQWPEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-dinitropyridine
• IUPAC Traditional name: 2-chloro-3,5-dinitropyridine
• Synonyms: 2-Chloro-3,5-dinitropyridine; 2-Chloro-3,5-dinitropyridine; 2-氯-3,5-二硝基吡啶

Database IDs

• CAS Number: 2578-45-2
• EC Number: 219-937-3
• MDL Number: MFCD00006233
• Beilstein Number: 196026
• PubChem SID: 24853417; 162076359
• PubChem CID: 75738

CALCULATED PROPERTIES

• Acid pKa: 17.456884
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4597636
• LogD (pH = 7.4): 1.4597636
• Log P: 1.4597636
• Molar Refractivity: 42.4082 cm^3
• Polarizability: 15.537109 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-66°C; 63-65 °C(lit.); 64-66°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Moisture Sensitive; Toxic/Moisture Sensitive/Store under Argon
• RTECS: US6504750
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25; 25-36/37/38
• Safety Statements: 26-36/37/39-45; 26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C5H2ClN3O4

DETAILS

MP Biomedicals - 02101353

Crystalline
Reagent for determination of N-terminal amino acids in peptides and proteins.

Sigma Aldrich - 224049

Packaging
5 g in glass bottle

REFERENCES

• Reagent for the N-protection of amino acids. Derivatives are stable to acid but cleaved by ammonia: Gazz. Chim. Ital., 93, 65 (1963); 94, 616 (1964); Eur. J. Biochem., 7, 328 (1968). See Appendix 6.
• In pyridine solution, functions as a condensing agent in the formation of esters from acids and alcohols: Bull. Chem. Soc. Jpn., 56, 639 (1983).