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157738-48-2 molecular structure
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1-[4-(2-chloroethoxy)phenyl]-2-phenyl(3,3,4,4,4-2H5)butan-1-one

ChemBase ID: 164281
Molecular Formular: C18H19ClO2
Molecular Mass: 302.79526
Monoisotopic Mass: 302.10735753
SMILES and InChIs

SMILES:
c1ccc(cc1)C(CC)C(=O)c1ccc(cc1)OCCCl
Canonical SMILES:
CCC(C(=O)c1ccc(cc1)OCCCl)c1ccccc1
InChI:
InChI=1S/C18H19ClO2/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17H,2,12-13H2,1H3
InChIKey:
ZUVNHKQPUCOXAA-UHFFFAOYSA-N

Cite this record

CBID:164281 http://www.chembase.cn/molecule-164281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-chloroethoxy)phenyl]-2-phenyl(3,3,4,4,4-2H5)butan-1-one
IUPAC Traditional name
1-[4-(2-chloroethoxy)phenyl]-2-phenyl(3,3,4,4,4-2H5)butan-1-one
Synonyms
1-[4-(2-Chloroethoxy)phenyl]-2-phenyl-1-butanone-3,3,4,4,4-d5
1-[4-(2-Chloroethoxy)phenyl]-2-(ethyl-d5)-2-phenylethanone
CAS Number
157738-48-2
PubChem SID
162258416
PubChem CID
10425356

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C365792 external link Add to cart
PubChem 10425356 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 10425356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.489456  H Acceptors
H Donor LogD (pH = 5.5) 4.8596067 
LogD (pH = 7.4) 4.8596067  Log P 4.8596067 
Molar Refractivity 86.1647 cm3 Polarizability 33.51161 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
62-63°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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