2-methyl-2-phenylpropanoic acid

• ChemBase ID: 68953
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(C(C)(c1ccccc1)C)O
• Canonical SMILES: OC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
• InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenylpropanoic acid
• IUPAC Traditional name: cuminic acid
• Synonyms: α,α-DIMETHYLPHENYLACETIC ACID; α,α-Dimethylbenzeneacetic Acid; α-Methylhydratropic Acid; 2,2-Dimethyl-2-phenylacetic Acid; 2-Methyl-2-phenylpropanoic Acid; 2-Methyl-2-phenylpropionic Acid; 2-Phenyl-2-methylpropionic Acid; NSC 28952; NSC 29095; TH 4161; α,α-Dimethylphenylacetic Acid; 2-Phenylisobutyric Acid; 2-Phenylisobutyric acid; alpha,alpha-Dimethylphenylacetic acid; 2-Methyl-2-phenylpropionic acid; α,α-二甲基苯乙酸

Database IDs

• CAS Number: 826-55-1
• EC Number: 212-556-3
• MDL Number: MFCD00014332
• PubChem SID: 162034683
• PubChem CID: 13222

CALCULATED PROPERTIES

• Acid pKa: 4.613336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7713095
• LogD (pH = 7.4): -0.0052024443
• Log P: 2.7099948
• Molar Refractivity: 46.4411 cm^3
• Polarizability: 18.198584 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Crystalline
• Melting Point: 80-82°C
• Boiling Point: 146.5°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - P335300

Used in the synthesis of Fexofenadine hydrochloride (F322470).

REFERENCES

• Hartwig, J., et al.: Nature, 455, 314 (2008)
• Phipps, R., et al.: Science, 323, 1593 (2008)