2-(4-methylphenyl)propanoic acid

• ChemBase ID: 140275
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1ccc(cc1)C(C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 2-(4-methylphenyl)propanoic acid
• Synonyms: α,4-Dimethylbenzeneacetic Acid; p-Methylhydratropic Acid; (±)-2-(p-Methylphenyl)propionic Acid; 2-(4-Methylphenyl)propionic Acid; 2-(p-Methylphenyl)propionic Acid; 2-p-Tolylpropionic Acid; α-(p-Tolyl)propionic Acid; 2-(p-Tolyl)propionic Acid; 2-(4-Methylphenyl)propanoic acid; α,4-Dimethylphenylacetic acid; 2-(4-methylphenyl)propanoic acid; 2-对甲苯丙酸; 2-(4-甲基苯基)丙酸

Database IDs

• CAS Number: 938-94-3
• MDL Number: MFCD01111378
• PubChem SID: 24874274; 162234519
• PubChem CID: 150866

CALCULATED PROPERTIES

• Acid pKa: 4.7101064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8130097
• LogD (pH = 7.4): 0.035308298
• Log P: 2.6674018
• Molar Refractivity: 46.9813 cm^3
• Polarizability: 18.121647 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 2.222

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... IL8RA(3577)

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3C6H4CH(CH3)CO2H

DETAILS

Sigma Aldrich - 522449

Packaging
5 g in glass bottle

Toronto Research Chemicals - T536780

2-(p-Tolyl)propionic acid is an impurity of Ibuprofen (I140000). Ibuprofen impurity D.

REFERENCES

• Jia, C., et al.: Science, 287, 1992 (2000)
• Yu, J., et al.: Org. Biomol. Chem., 4, 4041 (2000)