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10320-42-0 molecular structure
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2-chloro-5-nitropyrimidine

ChemBase ID: 58464
Molecular Formular: C4H2ClN3O2
Molecular Mass: 159.53058
Monoisotopic Mass: 158.983554
SMILES and InChIs

SMILES:
c1(cnc(nc1)Cl)[N+](=O)[O-]
Canonical SMILES:
Clc1ncc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
InChIKey:
OFCBNMYNAHUDGE-UHFFFAOYSA-N

Cite this record

CBID:58464 http://www.chembase.cn/molecule-58464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitropyrimidine
IUPAC Traditional name
2-chloro-5-nitropyrimidine
Synonyms
2-Chloro-5-nitropyrimidine
2-Chloro-5-nitro-1,3-diazine
2-Chloro-5-nitropyrimidine 95%
2-Chloro-5-nitropyrimidine
2-氯-5-硝基嘧啶
CAS Number
10320-42-0
EC Number
233-703-8
MDL Number
MFCD04117995
PubChem SID
162063227
PubChem CID
82544

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.89827  LogD (pH = 7.4) 0.89827 
Log P 0.89827  Molar Refractivity 34.5414 cm3
Polarizability 12.658354 Å3 Polar Surface Area 68.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-110 °C expand Show data source
105-110°C expand Show data source
Storage Warning
Harmful/Irritant/Store at -20°C expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-37/38-41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H2ClN3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 720348 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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