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20442-96-0 molecular structure
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methyl 4-azidobenzoate

ChemBase ID: 143476
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
COC(=O)c1ccc(cc1)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=Nc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C8H7N3O2/c1-13-8(12)6-2-4-7(5-3-6)10-11-9/h2-5H,1H3
InChIKey:
RULRGDSQDQHZOK-UHFFFAOYSA-N

Cite this record

CBID:143476 http://www.chembase.cn/molecule-143476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-azidobenzoate
IUPAC Traditional name
methyl 4-azidobenzoate
Synonyms
Methyl 4-azidobenzoate solution
CAS Number
20442-96-0
MDL Number
MFCD18252966
Beilstein Number
1960489
PubChem SID
162237695
PubChem CID
146531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
779598 external link Add to cart Please log in.
Data Source Data ID
PubChem 146531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2830467  LogD (pH = 7.4) 2.2830467 
Log P 2.3970923  Molar Refractivity 48.3709 cm3
Polarizability 17.028603 Å3 Polar Surface Area 55.73 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% (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)
C8H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 779598 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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