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4113-72-8 molecular structure
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1-azido-3-methylbenzene

ChemBase ID: 143481
Molecular Formular: C7H7N3
Molecular Mass: 133.15058
Monoisotopic Mass: 133.06399724
SMILES and InChIs

SMILES:
Cc1cccc(c1)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=Nc1cccc(c1)C
InChI:
InChI=1S/C7H7N3/c1-6-3-2-4-7(5-6)9-10-8/h2-5H,1H3
InChIKey:
WRMGCIOUNQGMSR-UHFFFAOYSA-N

Cite this record

CBID:143481 http://www.chembase.cn/molecule-143481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azido-3-methylbenzene
IUPAC Traditional name
1-azido-3-methylbenzene
Synonyms
1-Azido-3-methylbenzene solution
3-Methylphenyl azide solution
m-Tolyl azide solution
3-Azidotoluene solution
1-azido-3-methylbenzene
CAS Number
4113-72-8
MDL Number
MFCD00211419
Beilstein Number
1817552
PubChem SID
162237700
PubChem CID
138119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7929912  LogD (pH = 7.4) 2.7929912 
Log P 2.9070368  Molar Refractivity 41.3868 cm3
Polarizability 14.32019 Å3 Polar Surface Area 29.43 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
Hydrophobicity(logP)
3.084 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% (GC) expand Show data source
95% 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)
C7H7N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 778613 external link
Packaging
10, 50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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