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87327-69-3 molecular structure
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1-(2-chloro-6-fluorophenyl)ethan-1-one

ChemBase ID: 6730
Molecular Formular: C8H6ClFO
Molecular Mass: 172.5840432
Monoisotopic Mass: 172.00912071
SMILES and InChIs

SMILES:
c1ccc(c(c1F)C(=O)C)Cl
Canonical SMILES:
CC(=O)c1c(F)cccc1Cl
InChI:
InChI=1S/C8H6ClFO/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
InChIKey:
DNVGZKIRMBCQEQ-UHFFFAOYSA-N

Cite this record

CBID:6730 http://www.chembase.cn/molecule-6730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-6-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-6-fluorophenyl)ethanone
Synonyms
2'-Chloro-6'-fluoroacetophenone
1-(2-Chloro-6-fluorophenyl)ethan-1-one
1-(2-Chloro-6-fluorophenyl)-1-oxoethane
2'-Chloro-6'-fluoroacetophenone 97%
2'-Chloro-6'-fluoroacetophenone
2'-氯-6'-氟苯乙酮
CAS Number
87327-69-3
EC Number
000-000-0
MDL Number
MFCD01631390
Beilstein Number
5862530
PubChem SID
160970037
PubChem CID
2773578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.804984  H Acceptors
H Donor LogD (pH = 5.5) 2.2776399 
LogD (pH = 7.4) 2.2776399  Log P 2.2776399 
Molar Refractivity 41.482 cm3 Polarizability 15.685059 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
1.511 expand Show data source
1.5110 expand Show data source
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
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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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