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7119-95-1 molecular structure
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1-nitro-1H-pyrazole

ChemBase ID: 37944
Molecular Formular: C3H3N3O2
Molecular Mass: 113.07482
Monoisotopic Mass: 113.02252635
SMILES and InChIs

SMILES:
[N+](=O)(n1nccc1)[O-]
Canonical SMILES:
[O-][N+](=O)n1cccn1
InChI:
InChI=1S/C3H3N3O2/c7-6(8)5-3-1-2-4-5/h1-3H
InChIKey:
TYNVOQYGXDUHRX-UHFFFAOYSA-N

Cite this record

CBID:37944 http://www.chembase.cn/molecule-37944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-1H-pyrazole
IUPAC Traditional name
1-nitropyrazole
Synonyms
1-Nitropyrazole
1-Nitro-1H-pyrazole
1-Nitropyrazole
1-硝基吡唑
CAS Number
7119-95-1
MDL Number
MFCD00015894
PubChem SID
161001251
24864343
PubChem CID
146002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.49814  LogD (pH = 7.4) -1.49814 
Log P -1.49814  Molar Refractivity 25.554 cm3
Polarizability 8.876493 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-94 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant 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
22-36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C3H3N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 390747 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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