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2578-45-2 molecular structure
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2-chloro-3,5-dinitropyridine

ChemBase ID: 89479
Molecular Formular: C5H2ClN3O4
Molecular Mass: 203.54008
Monoisotopic Mass: 202.97338324
SMILES and InChIs

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

Cite this record

CBID:89479 http://www.chembase.cn/molecule-89479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 17.456884  H Acceptors
H Donor LogD (pH = 5.5) 1.4597636 
LogD (pH = 7.4) 1.4597636  Log P 1.4597636 
Molar Refractivity 42.4082 cm3 Polarizability 15.537109 Å3
Polar Surface Area 99.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-66°C expand Show data source
63-65 °C(lit.) expand Show data source
64-66°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Moisture Sensitive/Store under Argon expand Show data source
RTECS
US6504750 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
25 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
H300-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H2ClN3O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101353 external link
Crystalline
Reagent for determination of N-terminal amino acids in peptides and proteins.
Sigma Aldrich - 224049 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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