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1017777-45-5 molecular structure
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1-(4-chloro-2,6-difluorophenyl)ethan-1-one

ChemBase ID: 70716
Molecular Formular: C8H5ClF2O
Molecular Mass: 190.5745064
Monoisotopic Mass: 189.9996989
SMILES and InChIs

SMILES:
C(=O)(C)c1c(cc(cc1F)Cl)F
Canonical SMILES:
CC(=O)c1c(F)cc(cc1F)Cl
InChI:
InChI=1S/C8H5ClF2O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey:
VEZAUYYYYPJSKR-UHFFFAOYSA-N

Cite this record

CBID:70716 http://www.chembase.cn/molecule-70716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-2,6-difluorophenyl)ethan-1-one
IUPAC Traditional name
1-(4-chloro-2,6-difluorophenyl)ethanone
Synonyms
4'-Chloro-2',6'-difluoroacetophenone
4'-Chloro-2',6'-difluoroacetophenone
4'-氯-2',6'-二氟苯乙酮, JRD
CAS Number
1017777-45-5
MDL Number
MFCD09832259
PubChem SID
162036429
PubChem CID
46737501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.474914  H Acceptors
H Donor LogD (pH = 5.5) 2.420342 
LogD (pH = 7.4) 2.4203417  Log P 2.420342 
Molar Refractivity 41.6984 cm3 Polarizability 15.502419 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5055 expand Show data source
Storage Warning
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
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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