2,2-diphenylacetic acid

• ChemBase ID: 3249
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C(=O)(C(c1ccccc1)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
• InChIKey: PYHXGXCGESYPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylacetic acid
• IUPAC Traditional name: diphenylacetic acid
• Synonyms: DIPHENYLETHANOIC ACID; 2,2-diphenylacetic acid; Diphenylacetic acid; Diphenylacetic Acid; 二苯乙酸; 二苯基乙酸

Database IDs

• CAS Number: 117-34-0
• EC Number: 204-185-0
• MDL Number: MFCD00004251
• Beilstein Number: 1910978
• Merck Index: 143316
• PubChem SID: 160966691; 24866907; 24888248; 24893604; 46507444
• PubChem CID: 8333

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.431473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1851664
• LogD (pH = 7.4): 0.4242419
• Log P: 3.2877843
• Molar Refractivity: 62.0351 cm^3
• Polarizability: 24.117142 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -3.32
• Solubility (Water): 1.02e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 145-148 °C; 146-148 °C; 146-148°C; 146-149 °C; 147 - 149°C; 147-149 °C(lit.)
• Boiling Point: 195°C/25mm
• Hydrophobicity(logP): 2.762

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AH2515000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T); 95%; 95+%; 99%
• Grade: puriss.; purum
• Ignition Residue: ≤0.1%
• Linear Formula: (C6H5)2CHCO2H

DETAILS

MP Biomedicals - 02157860

Crystalline

MP Biomedicals - 05210286

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204384

MP Biomedicals Rare Chemical collection

DrugBank - DB03588

Drug information: experimental

Sigma Aldrich - 43000

Other Notes
Indicator used in the determination of the concentration of organolithium solutions1

Sigma Aldrich - D204307

Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

• Indicator for titration of organolithium reagents: J. Org. Chem., 41, 1879 (1976).