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3532-31-8 molecular structure
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3-nitro-N-(λ4,-diazenylidene)benzamide

ChemBase ID: 137149
Molecular Formular: C7H5N4O3
Molecular Mass: 193.1396
Monoisotopic Mass: 193.03616504
SMILES and InChIs

SMILES:
c1cc(cc(c1)[N+](=O)[O-])C(=O)N=[N]=N
Canonical SMILES:
N=[N]=NC(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H5N4O3/c8-10-9-7(12)5-2-1-3-6(4-5)11(13)14/h1-4,8H
InChIKey:
UCXPBMBOSWNLQX-UHFFFAOYSA-N

Cite this record

CBID:137149 http://www.chembase.cn/molecule-137149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-N-(λ4,-diazenylidene)benzamide
IUPAC Traditional name
3-nitro-N-(λ4,-diazenylidene)benzamide
Synonyms
3-Nitrobenzoyl azide
3-硝基苯甲酰叠氮化物
CAS Number
3532-31-8
MDL Number
MFCD00043529
PubChem SID
162231414
PubChem CID
6331922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
364746 external link Add to cart Please log in.
Data Source Data ID
PubChem 6331922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6071097  LogD (pH = 7.4) 1.6071097 
Log P 1.6071097  Molar Refractivity 48.1399 cm3
Polarizability 16.789688 Å3 Polar Surface Area 99.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-44 expand Show data source
Safety Statements
15-26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Supplemental Hazard Statements
Risk of explosion if heated under confinement. expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N4O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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