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2375-76-0 molecular structure
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1-chloro-1,1-difluoropentane-2,4-dione

ChemBase ID: 7012
Molecular Formular: C5H5ClF2O2
Molecular Mass: 170.5418064
Monoisotopic Mass: 169.99461352
SMILES and InChIs

SMILES:
O=C(C(Cl)(F)F)CC(=O)C
Canonical SMILES:
O=C(C(Cl)(F)F)CC(=O)C
InChI:
InChI=1S/C5H5ClF2O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChIKey:
ZPBKLXPYUKILDE-UHFFFAOYSA-N

Cite this record

CBID:7012 http://www.chembase.cn/molecule-7012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-1,1-difluoropentane-2,4-dione
IUPAC Traditional name
1-chloro-1,1-difluoropentane-2,4-dione
Synonyms
1-Chloro-1,1-difluoro-2,4-pentanedione
1-chloro-1,1-difluoropentane-2,4-dione
1-Chloro-1,1-difluoroacetylacetone
1-Chloro-1,1-difluoro-2,4-pentanedione
1-Chloro-1,1-difluoropentane-2,4-dione
1-Chloro-1,1-difluoroacetylacetone 97%
1-氯-1,1-二氟-2,4-戊二酮
CAS Number
2375-76-0
MDL Number
MFCD00041520
Beilstein Number
1858592
PubChem SID
160970319
PubChem CID
2736492

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5243583  H Acceptors
H Donor LogD (pH = 5.5) 1.627942 
LogD (pH = 7.4) 0.73934716  Log P 1.6671491 
Molar Refractivity 31.935 cm3 Polarizability 11.883388 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
141°C expand Show data source
141°C expand Show data source
Refractive Index
1.4345 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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