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326-91-0 molecular structure
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4,4,4-trifluoro-3-oxobutanal

ChemBase ID: 107636
Molecular Formular: C4H3F3O2
Molecular Mass: 140.0606296
Monoisotopic Mass: 140.008514
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)CC=O
Canonical SMILES:
O=CCC(=O)C(F)(F)F
InChI:
InChI=1S/C4H3F3O2/c5-4(6,7)3(9)1-2-8/h2H,1H2
InChIKey:
CFLWIVMDYUDICT-UHFFFAOYSA-N

Cite this record

CBID:107636 http://www.chembase.cn/molecule-107636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-3-oxobutanal
IUPAC Traditional name
4,4,4-trifluoro-3-oxobutanal
Synonyms
2-THENOYLTRIFLUOROACETONE
CAS Number
326-91-0
PubChem SID
162093259
PubChem CID
10280323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05204420 external link Add to cart Please log in.
Data Source Data ID
PubChem 10280323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.895141  H Acceptors
H Donor LogD (pH = 5.5) 0.17929238 
LogD (pH = 7.4) -1.542805  Log P 0.97222066 
Molar Refractivity 22.6237 cm3 Polarizability 8.187904 Å3
Polar Surface Area 34.14 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 - 05204420 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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