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214147-22-5 molecular structure
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4-(1-methylhydrazin-1-yl)-7-nitro-2,1,3-benzoxadiazole

ChemBase ID: 157870
Molecular Formular: C7H7N5O3
Molecular Mass: 209.16218
Monoisotopic Mass: 209.05488911
SMILES and InChIs

SMILES:
CN(c1ccc(c2c1non2)[N+](=O)[O-])N
Canonical SMILES:
CN(c1ccc(c2c1non2)[N+](=O)[O-])N
InChI:
InChI=1S/C7H7N5O3/c1-11(8)4-2-3-5(12(13)14)7-6(4)9-15-10-7/h2-3H,8H2,1H3
InChIKey:
GVUXVETWVIWDEV-UHFFFAOYSA-N

Cite this record

CBID:157870 http://www.chembase.cn/molecule-157870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-methylhydrazin-1-yl)-7-nitro-2,1,3-benzoxadiazole
IUPAC Traditional name
4-(1-methylhydrazin-1-yl)-7-nitro-2,1,3-benzoxadiazole
Synonyms
4-(1-Methylhydrazino)-7-nitrobenzofurazan
4-(1-甲基肼基)-7-硝基苯并呋咱
CAS Number
214147-22-5
MDL Number
MFCD03453275
Beilstein Number
8316412
PubChem SID
162252006
24889902
PubChem CID
3533602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
93524 external link Add to cart Please log in.
Data Source Data ID
PubChem 3533602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4240276  LogD (pH = 7.4) 0.6969383 
Log P 0.70181143  Molar Refractivity 62.9715 cm3
Polarizability 19.34689 Å3 Polar Surface Area 114.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~160 °C 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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (HPLC) expand Show data source
Grade
for HPLC derivatization expand Show data source
Empirical Formula (Hill Notation)
C7H7N5O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93524 external link
Other Notes
Superior reagent for monitoring aldehydes and ketones in air1,2; Fluorogenic peroxidase substrate3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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