2,6-dichloro-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 296342
• Molecular Formular: C8H3Cl2F3O3
• Molecular Mass: 275.0088296
• Monoisotopic Mass: 273.94113398
• SMILES: c1c(cc(c(c1Cl)C(=O)O)Cl)OC(F)(F)F
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O3/c9-4-1-3(16-8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
• InChIKey: HJBCPDRNEWTQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethoxy)benzoic acid
• Synonyms: 2,6-Dichloro-4-(trifluoromethoxy)benzoic acid; 2,6-二氯-4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 886502-90-5
• MDL Number: MFCD06660297
• PubChem SID: 180681873
• PubChem CID: 17750730

CALCULATED PROPERTIES

• Acid pKa: 2.2460473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.200599
• LogD (pH = 7.4): 0.75074947
• Log P: 4.2700295
• Molar Refractivity: 45.9941 cm^3
• Polarizability: 18.913485 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%