3,3,3-tris(4-chlorophenyl)propanoic acid

• ChemBase ID: 145455
• Molecular Formular: C21H15Cl3O2
• Molecular Mass: 405.7016
• Monoisotopic Mass: 404.01376276
• SMILES: c1cc(ccc1C(CC(=O)O)(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
• InChIKey: LHIVWYJOCNGZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-tris(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3,3,3-tris(4-chlorophenyl)propanoic acid
• Synonyms: 3,3,3-Tris(4-chlorophenyl)propionic acid; 3,3,3-三对氯苯丙酸

Database IDs

• CAS Number: 2168-06-1
• EC Number: 218-509-3
• MDL Number: MFCD00010264
• PubChem SID: 24856633; 162239661
• PubChem CID: 75107

CALCULATED PROPERTIES

• Acid pKa: 4.132913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3400006
• LogD (pH = 7.4): 3.6444097
• Log P: 6.722371
• Molar Refractivity: 106.4728 cm^3
• Polarizability: 41.143295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Pharmacology Properties

• Gene Information: human ... MIF(4282)

Product Information

• Purity: 97%
• Linear Formula: (ClC6H4)3CCH2CO2H

DETAILS

Sigma Aldrich - 275190

Packaging
25 g in glass bottle