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704-10-9 molecular structure
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1-(2,4-dichloro-5-fluorophenyl)ethan-1-one

ChemBase ID: 9001
Molecular Formular: C8H5Cl2FO
Molecular Mass: 207.0291032
Monoisotopic Mass: 205.97014836
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)C(=O)C)F)Cl
Canonical SMILES:
CC(=O)c1cc(F)c(cc1Cl)Cl
InChI:
InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3
InChIKey:
FAKJFAMIABOKBW-UHFFFAOYSA-N

Cite this record

CBID:9001 http://www.chembase.cn/molecule-9001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dichloro-5-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dichloro-5-fluorophenyl)ethanone
Synonyms
2',4'-Dichloro-5'-fluoroacetophenone
1-(2,4-Dichloro-5-fluorophenyl)ethan-1-one
2',4'-Dichloro-5'-fluoroacetophenone 98%
2′,4′-Dichloro-5′-fluoroacetophenone
2',4'-Dichloro-5'-fluoroacetophenone
1-(2,4-dichloro-5-fluorophenyl)ethan-1-one
2',4'-二氯-5'-氟苯乙酮
CAS Number
704-10-9
EC Number
000-000-0
MDL Number
MFCD00077499
Beilstein Number
3090042
PubChem SID
160972308
24869306
PubChem CID
727250

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.374257  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 17.670563 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)
Melting Point
33-35°C expand Show data source
34-36°C expand Show data source
Boiling Point
134-135°C/15mm expand Show data source
134-135°C/15mm expand Show data source
167 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.425 expand Show data source
1.425 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5460 expand Show data source
n20/D 1.546(lit.) expand Show data source
Hydrophobicity(logP)
3.001 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H2(F)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 457345 external link
Packaging
5 g in glass bottle
Application
A versatile intermediate used in the synthesis of fluoroquinolone1,2 and other heterocyclic antibacterials.3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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