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870704-16-8 molecular structure
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1-(2,3-dichloro-6-fluorophenyl)ethan-1-one

ChemBase ID: 94462
Molecular Formular: C8H5Cl2FO
Molecular Mass: 207.0291032
Monoisotopic Mass: 205.97014836
SMILES and InChIs

SMILES:
Clc1c(c(c(cc1)F)C(=O)C)Cl
Canonical SMILES:
CC(=O)c1c(F)ccc(c1Cl)Cl
InChI:
InChI=1S/C8H5Cl2FO/c1-4(12)7-6(11)3-2-5(9)8(7)10/h2-3H,1H3
InChIKey:
VHFIYTUVCUSGMN-UHFFFAOYSA-N

Cite this record

CBID:94462 http://www.chembase.cn/molecule-94462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dichloro-6-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,3-dichloro-6-fluorophenyl)ethanone
Synonyms
1-(2,3-Dichloro-6-fluorophenyl)ethan-1-one
2',3'-Dichloro-6'-fluoroacetophenone
2',3'-Dichloro-6'-fluoroacetophenone
2',3'-二氯-6'-氟苯乙酮, JRD
CAS Number
870704-16-8
MDL Number
MFCD06798121
PubChem SID
162081116
PubChem CID
2779079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.684446  H Acceptors
H Donor LogD (pH = 5.5) 2.8816845 
LogD (pH = 7.4) 2.8816845  Log P 2.8816845 
Molar Refractivity 46.2868 cm3 Polarizability 17.6729 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)
Boiling Point
230-231°C°C/760mm expand Show data source
Flash Point
107°C°C expand Show data source
Density
1.393 expand Show data source
Refractive Index
1.5110 expand Show data source
1.5230 expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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