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882-09-7 molecular structure
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2-(4-chlorophenoxy)-2-methylpropanoic acid

ChemBase ID: 25721
Molecular Formular: C10H11ClO3
Molecular Mass: 214.64554
Monoisotopic Mass: 214.03967189
SMILES and InChIs

SMILES:
C(C(=O)O)(Oc1ccc(Cl)cc1)(C)C
Canonical SMILES:
OC(=O)C(Oc1ccc(cc1)Cl)(C)C
InChI:
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey:
TXCGAZHTZHNUAI-UHFFFAOYSA-N

Cite this record

CBID:25721 http://www.chembase.cn/molecule-25721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenoxy)-2-methylpropanoic acid
IUPAC Traditional name
clofibric acid
fibrates
Synonyms
α-(p-CHLOROPHENOXY)ISOBUTYRIC ACID
2-(p-CHLOROPHENOXY)-2-METHYLPROPIONIC ACID
Clofibrin
Chlorofibrinic acid
α-(p-Chlorophenoxy)isobutyric acid
Clofibric acid
2-(p-Chlorophenoxy)-2-methylpropionic acid
2-(4-Chlorophenoxy)-2-methylpropanoic acid
p-Chlorophenoxyisobutyric acid
PCIB
2-(p-Chlorophenoxy)-2-methyl-propionic acid
α-(p-Chlorophenoxy)isobutyric acid
CLOFIBRIC ACID
2-(4-Chlorophenoxy)-2-methylpropanoic Acid
2-(p-Chlorophenoxy)-2-methylpropionic Acid
Chlorophibrinic Acid
Arteriohom
Regulipid
α-(对氯苯氧基)异丁酸
降固醇酸
4-氯苯氧异丁酸
CAS Number
882-09-7
EC Number
212-925-9
MDL Number
MFCD00004192
PubChem SID
160989028
24851846
PubChem CID
2797
CHEBI ID
34648
CHEMBL
683
Chemspider ID
2695
KEGG ID
D07723
Unique Ingredient Identifier
53PF01Q249
Wikipedia Title
Clofibric_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3717146  H Acceptors
H Donor LogD (pH = 5.5) 0.7845361 
LogD (pH = 7.4) -0.51076025  Log P 2.8991327 
Molar Refractivity 52.6178 cm3 Polarizability 20.796692 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
White to yellow solid expand Show data source
Melting Point
118-123 °C expand Show data source
120-122 °C(lit.) expand Show data source
120-122°C expand Show data source
120-122°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
RTECS
UE9455000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
36 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Gene Information
human ... PPARA(5465), PPARG(5468)mouse ... Ppara(19013), Pparg(19016) expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
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Linear Formula
ClC6H4OC(CH3)2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia TRC TRC Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221654 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05211868 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150701 external link
Crystalline
Sigma Aldrich - 197777 external link
Packaging
50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 197777.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chang, et al.: Biochem. Pharmacol., 16, 2053 (1967)
  • • Walsh, et al.: Arch. Biochem. Biophys., 130, 7 (1967)
  • • Witiak, et al.: J. Med. Chem., 14, 754 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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