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60012-96-6 molecular structure
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2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid

ChemBase ID: 164107
Molecular Formular: C17H15ClO4
Molecular Mass: 318.7516
Monoisotopic Mass: 318.06588664
SMILES and InChIs

SMILES:
c1(cccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O)Cl
Canonical SMILES:
Clc1cccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
InChI:
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-8-6-11(7-9-14)15(19)12-4-3-5-13(18)10-12/h3-10H,1-2H3,(H,20,21)
InChIKey:
JIWVJAFWQBLUTA-UHFFFAOYSA-N

Cite this record

CBID:164107 http://www.chembase.cn/molecule-164107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
IUPAC Traditional name
2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
Synonyms
2-[4-(3-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid
LF 406
3-Chloro Fenofibric Acid
CAS Number
60012-96-6
PubChem SID
162258242
PubChem CID
3042583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C364680 external link Add to cart
PubChem 3042583 external link
Data Source Data ID Price
TRC
C364680 external link Add to cart Please log in.
Data Source Data ID
PubChem 3042583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0751967  H Acceptors
H Donor LogD (pH = 5.5) 1.9649066 
LogD (pH = 7.4) 0.89353067  Log P 4.3584857 
Molar Refractivity 83.1933 cm3 Polarizability 32.415565 Å3
Polar Surface Area 63.6 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
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
94-97°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C364680 external link
An impurity of Fenofibric Acid (F248650).

REFERENCES

REFERENCES

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  • • Stillinger, F.H., et al.: Science, 267, 1935 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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