2,4,6-trichlorobenzoic acid

• ChemBase ID: 89752
• Molecular Formular: C7H3Cl3O2
• Molecular Mass: 225.45652
• Monoisotopic Mass: 223.91986238
• SMILES: O=C(c1c(cc(cc1Cl)Cl)Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorobenzoic acid
• IUPAC Traditional name: 2,4,6-trichlorobenzoic acid
• Synonyms: 2,4,6-Trichlorobenzoic acid; 2,4,6-Trichlorobenzoic acid 99%; 2,4,6-Trichlorobenzoic acid; 2,4,6-三氯苯甲酸

Database IDs

• CAS Number: 50-43-1
• MDL Number: MFCD00060699
• Beilstein Number: 1874127
• PubChem SID: 162076608; 24861240
• PubChem CID: 5764

CALCULATED PROPERTIES

• Acid pKa: 2.069053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2664122
• LogD (pH = 7.4): -0.07970079
• Log P: 3.4429626
• Molar Refractivity: 47.7286 cm^3
• Polarizability: 18.552807 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 160-164°C; 162-164°C

Safety Information

• Storage Warning: Irritant
• RTECS: DH8050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 94%; 95+%
• Linear Formula: Cl3C6H2CO2H

DETAILS

Sigma Aldrich - 344281

Packaging
10 g in poly bottle
Application
Reactant involved in:
• Active-sodium-promoted reductive cleavage of halogenated benzoic acids1
• Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists2
• Flame retardant monomer synthesis3
• Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals4
• Solid-phase synthesis of saphenamycin analogs with antimicrobial activity5Cocatalyst for cis-dihydroxylation and epoxidation of alkenes6