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3336-58-1 molecular structure
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ammonium trifluoroacetate

ChemBase ID: 107791
Molecular Formular: C2H4F3NO2
Molecular Mass: 131.0538696
Monoisotopic Mass: 131.01941303
SMILES and InChIs

SMILES:
[NH4+].[O-]C(=O)C(F)(F)F
Canonical SMILES:
[O-]C(=O)C(F)(F)F.[NH4+]
InChI:
InChI=1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3
InChIKey:
YCNIBOIOWCTRCL-UHFFFAOYSA-N

Cite this record

CBID:107791 http://www.chembase.cn/molecule-107791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ammonium trifluoroacetate
IUPAC Traditional name
ammonium trifluoroacetate
Synonyms
AMMONIUM TRIFLUOROACETATE
CAS Number
3336-58-1
EC Number
222-072-4
PubChem SID
162094877
PubChem CID
2724268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05205048 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9503416  H Acceptors
H Donor LogD (pH = 5.5) -2.5809014 
LogD (pH = 7.4) -2.6199632  Log P 0.90898293 
Molar Refractivity 24.491 cm3 Polarizability 5.106112 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205048 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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