2,2-diphenylpropanoic acid

• ChemBase ID: 108171
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: CC(C(=O)O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
• InChIKey: ODELFXJUOVNEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylpropanoic acid
• IUPAC Traditional name: A,A-diphenylpropionic acid
• Synonyms: 2,2-Diphenylpropionic acid; 2,2-diphenylpropanoic acid; α,α-DIPHENYLPROPIONIC ACID; 2,2-二苯基丙酸

Database IDs

• CAS Number: 5558-66-7
• EC Number: 226-924-6
• MDL Number: MFCD00004189
• PubChem SID: 162094055; 24893629
• PubChem CID: 79676

CALCULATED PROPERTIES

• Acid pKa: 4.434949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7443702
• LogD (pH = 7.4): 0.98298156
• Log P: 3.8437986
• Molar Refractivity: 66.4156 cm^3
• Polarizability: 25.96126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.); 175 - 177°C
• Boiling Point: 300 °C(lit.)
• Hydrophobicity(logP): 3.161

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

Product Information

• Purity: 95%
• Linear Formula: CH3C(C6H5)2CO2H

DETAILS

MP Biomedicals - 05206331

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D211605

Packaging
5 g in glass bottle