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27032-10-6 molecular structure
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1-(azidomethyl)-4-chlorobenzene

ChemBase ID: 144421
Molecular Formular: C7H6ClN3
Molecular Mass: 167.59564
Monoisotopic Mass: 167.02502489
SMILES and InChIs

SMILES:
c1cc(ccc1CN=[N+]=[N-])Cl
Canonical SMILES:
Clc1ccc(cc1)CN=[N+]=[N-]
InChI:
InChI=1S/C7H6ClN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
InChIKey:
JMTPIENQTKMREN-UHFFFAOYSA-N

Cite this record

CBID:144421 http://www.chembase.cn/molecule-144421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(azidomethyl)-4-chlorobenzene
IUPAC Traditional name
1-(azidomethyl)-4-chlorobenzene
Synonyms
p-Chlorobenzyl azide solution
1-(Azidomethyl)-4-chlorobenzene solution
CAS Number
27032-10-6
MDL Number
MFCD11637173
Beilstein Number
2441922
PubChem SID
162238636
PubChem CID
11171194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
742341 external link Add to cart Please log in.
Data Source Data ID
PubChem 11171194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5162394  LogD (pH = 7.4) 2.5162394 
Log P 2.6302853  Molar Refractivity 43.9712 cm3
Polarizability 16.311134 Å3 Polar Surface Area 29.43 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
40-48/20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351-H373 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
Concentration
~0.5 M in dichloromethane expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C7H6ClN3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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