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122616-98-2 molecular structure
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4-azido-2,3,5,6-tetrafluorobenzamide

ChemBase ID: 161048
Molecular Formular: C7H2F4N4O
Molecular Mass: 234.1105928
Monoisotopic Mass: 234.01647358
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)C(=O)N)F)F)N=[N+]=[N-])F
Canonical SMILES:
[N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)N
InChI:
InChI=1S/C7H2F4N4O/c8-2-1(7(12)16)3(9)5(11)6(4(2)10)14-15-13/h(H2,12,16)
InChIKey:
CRAAAVAALQAHLQ-UHFFFAOYSA-N

Cite this record

CBID:161048 http://www.chembase.cn/molecule-161048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-azido-2,3,5,6-tetrafluorobenzamide
IUPAC Traditional name
4-azido-2,3,5,6-tetrafluorobenzamide
Synonyms
4-Azido-2,3,5,6-tetrafluoro-benzamide
4-Azido-2,3,5,6-tetrafluorobenzamide
CAS Number
122616-98-2
PubChem SID
162255183
PubChem CID
4564900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A861925 external link Add to cart
PubChem 4564900 external link
Data Source Data ID Price
TRC
A861925 external link Add to cart Please log in.
Data Source Data ID
PubChem 4564900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.165038  H Acceptors
H Donor LogD (pH = 5.5) 1.7010262 
LogD (pH = 7.4) 1.701682  Log P 1.8150635 
Molar Refractivity 46.2896 cm3 Polarizability 15.025548 Å3
Polar Surface Area 72.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
160-162°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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