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400-54-4 molecular structure
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1,1,1-trifluorohexane-2,4-dione

ChemBase ID: 97162
Molecular Formular: C6H7F3O2
Molecular Mass: 168.1137896
Monoisotopic Mass: 168.03981412
SMILES and InChIs

SMILES:
FC(C(=O)CC(=O)CC)(F)F
Canonical SMILES:
CCC(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3
InChIKey:
SBRYTXXHTKCMFT-UHFFFAOYSA-N

Cite this record

CBID:97162 http://www.chembase.cn/molecule-97162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluorohexane-2,4-dione
IUPAC Traditional name
1,1,1-trifluorohexane-2,4-dione
Synonyms
1-(Trifluoroacetyl)butan-2-one
2,4-Dioxo-1,1,1-trifluorohexane
1,1,1-Trifluorohexane-2,4-dione
CAS Number
400-54-4
MDL Number
MFCD00051306
PubChem SID
162083775
PubChem CID
67864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 67864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6473665  H Acceptors
H Donor LogD (pH = 5.5) 1.2533275 
LogD (pH = 7.4) -0.45559466  Log P 2.1609983 
Molar Refractivity 31.7271 cm3 Polarizability 11.632205 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
125°C expand Show data source
Flash Point
28°C expand Show data source
Storage Warning
Flammable/Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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