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2274-66-0 molecular structure
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2,2-dichloro-1-(2,4-dichlorophenyl)ethan-1-one

ChemBase ID: 75371
Molecular Formular: C8H4Cl4O
Molecular Mass: 257.92876
Monoisotopic Mass: 255.90162547
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1Cl)Cl)C(Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(=O)C(Cl)Cl
InChI:
InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H
InChIKey:
LRXWJPURTZCTEH-UHFFFAOYSA-N

Cite this record

CBID:75371 http://www.chembase.cn/molecule-75371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloro-1-(2,4-dichlorophenyl)ethan-1-one
IUPAC Traditional name
2,2-dichloro-1-(2,4-dichlorophenyl)ethanone
Synonyms
2,2,2',4'-Tetrachloroacetophenone
CAS Number
2274-66-0
MDL Number
MFCD00018859
PubChem SID
162040289
PubChem CID
75284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 75284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.985134  H Acceptors
H Donor LogD (pH = 5.5) 4.020511 
LogD (pH = 7.4) 4.0205107  Log P 4.020511 
Molar Refractivity 56.0462 cm3 Polarizability 21.69208 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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