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582-61-6 molecular structure
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benzoyl azide

ChemBase ID: 144233
Molecular Formular: C7H5N3O
Molecular Mass: 147.1341
Monoisotopic Mass: 147.0432618
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)N=[N+]=[N-]
Canonical SMILES:
O=C(c1ccccc1)N=[N+]=[N-]
InChI:
InChI=1S/C7H5N3O/c8-10-9-7(11)6-4-2-1-3-5-6/h1-5H
InChIKey:
PJHUABJTDFXYRQ-UHFFFAOYSA-N

Cite this record

CBID:144233 http://www.chembase.cn/molecule-144233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzoyl azide
IUPAC Traditional name
benzoyl azide
Synonyms
Benzazide solution
Benzoic acid azide solution
Benzoyl azide solution
CAS Number
582-61-6
MDL Number
MFCD01741803
Beilstein Number
637869
PubChem SID
162238449
PubChem CID
61132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
778486 external link Add to cart Please log in.
Data Source Data ID
PubChem 61132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3547251  LogD (pH = 7.4) 1.3547251 
Log P 1.4687707  Molar Refractivity 39.6935 cm3
Polarizability 14.491228 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-27.4 °F expand Show data source
-33 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
11-38-48/23/24/25 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H372 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338-P314 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Concentration
~0.5 M in tert-butyl methyl ether expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C7H5N3O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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