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121872-94-4 molecular structure
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1-(2-chloro-4,5-difluorophenyl)ethan-1-one

ChemBase ID: 13797
Molecular Formular: C8H5ClF2O
Molecular Mass: 190.5745064
Monoisotopic Mass: 189.9996989
SMILES and InChIs

SMILES:
C(=O)(C)c1c(cc(c(c1)F)F)Cl
Canonical SMILES:
CC(=O)c1cc(F)c(cc1Cl)F
InChI:
InChI=1S/C8H5ClF2O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3
InChIKey:
BNODNMUCMFITCS-UHFFFAOYSA-N

Cite this record

CBID:13797 http://www.chembase.cn/molecule-13797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-4,5-difluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-4,5-difluorophenyl)ethanone
Synonyms
2'-Chloro-4',5'-difluoroacetophenone 97%
2'-Chloro-4',5'-difluoroacetophenone
2'-Chloro-4',5'-difluoroacetophenone
2'-氯-4',5'-二氟苯乙酮
CAS Number
121872-94-4
MDL Number
MFCD00671761
PubChem SID
160977104
PubChem CID
2736489

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.444573  H Acceptors
H Donor LogD (pH = 5.5) 2.420342 
LogD (pH = 7.4) 2.420342  Log P 2.420342 
Molar Refractivity 41.6984 cm3 Polarizability 15.502892 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 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
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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