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14003-66-8 molecular structure
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5-methyl-4-nitro-1H-imidazole

ChemBase ID: 147464
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
Cc1c(nc[nH]1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1nc[nH]c1C
InChI:
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
InChIKey:
WSYOWIMKNNMEMZ-UHFFFAOYSA-N

Cite this record

CBID:147464 http://www.chembase.cn/molecule-147464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-nitro-1H-imidazole
4-methyl-5-nitro-1H-imidazole
IUPAC Traditional name
4-methyl-5-nitro-3H-imidazole
4-methyl-5-nitro-1H-imidazole
Synonyms
5-Methyl-4-nitroimidazole
4-methyl-5-nitroimidazole
4-甲基-5-硝基咪唑
CAS Number
14003-66-8
EC Number
237-809-5
MDL Number
MFCD00091864
PubChem SID
24870918
162241652
PubChem CID
26385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.285016  H Acceptors
H Donor LogD (pH = 5.5) 0.0152032655 
LogD (pH = 7.4) 0.0103724925  Log P 0.01542116 
Molar Refractivity 29.1781 cm3 Polarizability 10.926939 Å3
Polar Surface Area 71.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249 °C(lit.) expand Show data source
RTECS
NI7562000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 473596 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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