3,3,3-triphenylpropanoic acid

• ChemBase ID: 9454
• Molecular Formular: C21H18O2
• Molecular Mass: 302.36642
• Monoisotopic Mass: 302.13067982
• SMILES: C(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H18O2/c22-20(23)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
• InChIKey: XMSJLUKCGWQAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-triphenylpropanoic acid
• IUPAC Traditional name: 3,3,3-triphenylpropanoic acid
• Synonyms: 3,3,3-Triphenylpropionic acid; 3,3,3-Triphenylpropionic acid; Tritylacetic acid; 3,3,3-三苯基丙酸

Database IDs

• CAS Number: 900-91-4
• MDL Number: MFCD00002713
• Beilstein Number: 2057448
• PubChem SID: 160972761; 24855538
• PubChem CID: 136696

CALCULATED PROPERTIES

• Acid pKa: 4.6523156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.005786
• LogD (pH = 7.4): 2.2282066
• Log P: 4.910237
• Molar Refractivity: 92.0584 cm^3
• Polarizability: 35.58801 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182 °C(lit.); 180-182°C; 180-183°C
• Vapor Density: 10.1 (vs air)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (C6H5)3CCH2CO2H

DETAILS

Sigma Aldrich - 256579

Packaging
1, 5 g in glass bottle