2-(4-chlorophenoxy)-2-methylpropanoic acid

• ChemBase ID: 25721
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• Acid pKa: 3.3717146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7845361
• LogD (pH = 7.4): -0.51076025
• Log P: 2.8991327
• Molar Refractivity: 52.6178 cm^3
• Polarizability: 20.796692 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid; White to yellow solid
• Melting Point: 118-123 °C; 120-122 °C(lit.); 120-122°C; 120-122°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Harmful; IRRITANT
• RTECS: UE9455000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... PPARA(5465), PPARG(5468)mouse ... Ppara(19013), Pparg(19016)

Product Information

• Purity: 95+%; 97%
• Salt Data: Free Base
• Linear Formula: ClC6H4OC(CH3)2CO2H

DETAILS

MP Biomedicals - 05221654

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211868

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150701

Crystalline

Toronto Research Chemicals - C586930

Antilipemic.

Sigma Aldrich - 197777

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

• 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)