2-(4-chlorophenyl)acetic acid

• ChemBase ID: 54399
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(Cc1ccc(cc1)Cl)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: 4-chlorophenylacetic acid; (4-chlorophenyl)acetic acid
• Synonyms: 2-(4-chlorophenyl)acetic acid; 4-Chlorophenylacetic acid; (4-Chlorophenyl)acetic Acid; (p-Chlorophenyl)acetic Acid; 2-(4-Chlorophenyl)acetic Acid; 2-(p-Chlorophenyl)acetic Acid; 4-Chlorobenzeneacetic Acid; NSC 14285; PCPA; 4-Chlorophenylacetic acid; 4-Chlorophenylacetic acid; p-CHLOROPHENYLACETIC ACID; 4-氯苯乙酸; 4-氯苯基乙酸

Database IDs

• CAS Number: 1878-66-6
• EC Number: 217-521-6
• MDL Number: MFCD00004344
• Beilstein Number: 1072816
• PubChem SID: 162059162; 24848401
• PubChem CID: 15880

CALCULATED PROPERTIES

• Acid pKa: 3.7656944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47970393
• LogD (pH = 7.4): -1.0627629
• Log P: 2.2150388
• Molar Refractivity: 42.1704 cm^3
• Polarizability: 16.421595 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.); 102-105°C; 102-106 °C; 103-105°C; 103-107°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: AG0590000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332; H315-H319-H335
• GHS Precautionary statements: P280; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%; 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: ClC6H4CH2CO2H

DETAILS

MP Biomedicals - 02150638

Crystalline
Purity: 97%

MP Biomedicals - 05205232

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139262

Packaging
10, 100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 139262.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C375400

4-Chlorophenylacetic Acid is a chlorinated phenyl acetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. 4-Chlorophenylacetic Acid shows plant growth-regulating activity.

REFERENCES

• Chamberlain, V.K. et al.: Ann. Appl. Biol., 69, 65 (1971)
• Cai, G. et al.: Sheng. Wu. Xue., 15, 661 (1971)
• Pineau, T. et al.: Biochem. Pharmacol., 52, 659 (1971)
• Sidell, N. et al.: Br. J. Cancer, 412 (1971)