triphenylacetic acid

• ChemBase ID: 28632
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: C(C(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)
• InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenylacetic acid
• IUPAC Traditional name: triphenylacetic acid
• Synonyms: Tritylformic acid; Triphenylacetic acid; Triphenylacetic acid; 三苯乙酸; 三苯基乙酸

Database IDs

• CAS Number: 595-91-5
• EC Number: 209-873-4
• MDL Number: MFCD00004185
• PubChem SID: 160991939; 24900502
• PubChem CID: 68992

CALCULATED PROPERTIES

• Acid pKa: 4.2938514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.747302
• LogD (pH = 7.4): 2.010141
• Log P: 4.9776025
• Molar Refractivity: 87.5092 cm^3
• Polarizability: 33.73743 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-273 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (C6H5)3CCO2H

DETAILS

Sigma Aldrich - T81205

Packaging
5, 10 g in glass bottle