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480438-93-5 molecular structure
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1-(3,5-dichloro-2-fluorophenyl)ethan-1-one

ChemBase ID: 94215
Molecular Formular: C8H5Cl2FO
Molecular Mass: 207.0291032
Monoisotopic Mass: 205.97014836
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1F)Cl)Cl)C
Canonical SMILES:
Clc1cc(Cl)c(c(c1)C(=O)C)F
InChI:
InChI=1S/C8H5Cl2FO/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3
InChIKey:
LVVYERCKCGWONQ-UHFFFAOYSA-N

Cite this record

CBID:94215 http://www.chembase.cn/molecule-94215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dichloro-2-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(3,5-dichloro-2-fluorophenyl)ethanone
Synonyms
3′,5′-Dichloro-2′-fluoroacetophenone
3',5'-Dichloro-2'-fluoroacetophenone
1-(3,5-Dichloro-2-fluorophenyl)ethanone
3',5'-二氯-2'-氟苯乙酮
CAS Number
480438-93-5
MDL Number
MFCD03427276
PubChem SID
162080870
PubChem CID
4397444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4397444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.008552  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 17.656918 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(lit.) expand Show data source
Density
1.393 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5820(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H2Cl2FC(O)CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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