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54467-95-7 molecular structure
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1-azido-2-iodobenzene

ChemBase ID: 136317
Molecular Formular: C6H4IN3
Molecular Mass: 245.02053
Monoisotopic Mass: 244.94499514
SMILES and InChIs

SMILES:
c1ccc(c(c1)N=[N+]=[N-])I
Canonical SMILES:
[N-]=[N+]=Nc1ccccc1I
InChI:
InChI=1S/C6H4IN3/c7-5-3-1-2-4-6(5)9-10-8/h1-4H
InChIKey:
IITGPSFCXXSGJG-UHFFFAOYSA-N

Cite this record

CBID:136317 http://www.chembase.cn/molecule-136317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azido-2-iodobenzene
IUPAC Traditional name
1-azido-2-iodobenzene
Synonyms
2-Iodophenyl azide solution
1-Azido-2-iodobenzene solution
CAS Number
54467-95-7
MDL Number
MFCD11207346
Beilstein Number
1941884
PubChem SID
162230587
PubChem CID
12735295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
779059 external link Add to cart Please log in.
Data Source Data ID
PubChem 12735295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2085142  LogD (pH = 7.4) 3.2085142 
Log P 3.3225598  Molar Refractivity 49.7081 cm3
Polarizability 17.84829 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
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
≥97% (HPLC) expand Show data source
Concentration
~0.25 M in tert-butyl methyl ether expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C6H4IN3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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