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762240-99-3 molecular structure
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N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide

ChemBase ID: 164089
Molecular Formular: C4H4ClF3N2O2
Molecular Mass: 204.5349696
Monoisotopic Mass: 203.99133972
SMILES and InChIs

SMILES:
C(=O)(NNC(=O)CCl)C(F)(F)F
Canonical SMILES:
ClCC(=O)NNC(=O)C(F)(F)F
InChI:
InChI=1S/C4H4ClF3N2O2/c5-1-2(11)9-10-3(12)4(6,7)8/h1H2,(H,9,11)(H,10,12)
InChIKey:
DYKIVKLXFDNBMY-UHFFFAOYSA-N

Cite this record

CBID:164089 http://www.chembase.cn/molecule-164089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide
2-chloro-N'-(trifluoroacetyl)acetohydrazide
IUPAC Traditional name
N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide
2-chloro-N'-(trifluoroacetyl)acetohydrazide
Synonyms
2,2,2-Trifluoroacetic Acid 2-(2-Chloroacetyl)hydrazide
1-(Chloroacetyl)-2-(trifluoroacetyl)hydrazine
1-Chloroacetyl-2-(trifluoroacetyl)hydrazine
1-氯乙酰基-2-(三氟乙酰基)肼
CAS Number
762240-99-3
MDL Number
MFCD07779449
PubChem SID
162258224
PubChem CID
11961370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11961370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7103577  H Acceptors
H Donor LogD (pH = 5.5) -0.91639805 
LogD (pH = 7.4) -1.4799266  Log P 0.049934752 
Molar Refractivity 33.0952 cm3 Polarizability 12.504293 Å3
Polar Surface Area 58.2 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
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C363820 external link
Sitagliptin intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sarges, R, et al.: J. Med. Chem., 33, 2240 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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