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122590-75-4 molecular structure
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methyl 4-azido-2,3,5,6-tetrafluorobenzoate

ChemBase ID: 173332
Molecular Formular: C8H3F4N3O2
Molecular Mass: 249.1219328
Monoisotopic Mass: 249.01613923
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)N=[N+]=[N-])F)F)C(=O)OC
Canonical SMILES:
[N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)OC
InChI:
InChI=1S/C8H3F4N3O2/c1-17-8(16)2-3(9)5(11)7(14-15-13)6(12)4(2)10/h1H3
InChIKey:
CGSQBDQXCKRZQT-UHFFFAOYSA-N

Cite this record

CBID:173332 http://www.chembase.cn/molecule-173332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-azido-2,3,5,6-tetrafluorobenzoate
IUPAC Traditional name
methyl 4-azido-2,3,5,6-tetrafluorobenzoate
Synonyms
4-Azido-2,3,5,6-tetrafluorobenzoic Acid Methyl Ester
Methyl 4-Azido-2,3,5,6-tetrafluorobenzoate
Methyl 4-Azidotetrafluorobenzoate
CAS Number
122590-75-4
PubChem SID
164229242
PubChem CID
129750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M288765 external link Add to cart
PubChem 129750 external link
Data Source Data ID Price
TRC
M288765 external link Add to cart Please log in.
Data Source Data ID
PubChem 129750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8538544  LogD (pH = 7.4) 2.8538544 
Log P 2.9679  Molar Refractivity 49.2365 cm3
Polarizability 16.558832 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
54-55°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M288765 external link
A protected photoaffinity reagent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Holmquist, B., et al.: J. Biol. Chem., 249, 4601 (1974)
  • • Bunning, P., et al.: Biochemistry, 22, 103 (1974)
  • • Johnson, C., et al.: Drugs, 39, 21 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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