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40641-93-8 molecular structure
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1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one

ChemBase ID: 101901
Molecular Formular: C11H10Cl2O
Molecular Mass: 229.1025
Monoisotopic Mass: 228.0108703
SMILES and InChIs

SMILES:
C1(C(C1)c1ccc(C(=O)C)cc1)(Cl)Cl
Canonical SMILES:
CC(=O)c1ccc(cc1)C1CC1(Cl)Cl
InChI:
InChI=1S/C11H10Cl2O/c1-7(14)8-2-4-9(5-3-8)10-6-11(10,12)13/h2-5,10H,6H2,1H3
InChIKey:
KCKBGCSOFLKSEH-UHFFFAOYSA-N

Cite this record

CBID:101901 http://www.chembase.cn/molecule-101901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(2,2-dichlorocyclopropyl)phenyl]ethanone
Synonyms
1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one
CAS Number
40641-93-8
MDL Number
MFCD00208360
PubChem SID
162088018
PubChem CID
2728717

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
RJC00459 external link Add to cart Please log in.
Data Source Data ID
PubChem 2728717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.15284  H Acceptors
H Donor LogD (pH = 5.5) 2.8581915 
LogD (pH = 7.4) 2.8581915  Log P 2.8581915 
Molar Refractivity 59.15 cm3 Polarizability 22.459124 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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