2,6-dichloro-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 296789
• Molecular Formular: C8H3Cl2F3O2
• Molecular Mass: 259.0094296
• Monoisotopic Mass: 257.94621936
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O2/c9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15/h1-2H,(H,14,15)
• InChIKey: WRNSEKNHEIXBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-(trifluoromethyl)benzoic acid
• Synonyms: 2,6-Dichloro-3-(trifluoromethyl)benzoic acid, JRD; 2,6-二氯-3-(三氟甲基)苯甲酸, JRD

Database IDs

• CAS Number: 25922-41-2
• MDL Number: MFCD09743917
• PubChem SID: 180682320
• PubChem CID: 11680459

CALCULATED PROPERTIES

• Acid pKa: 1.9414626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47391728
• LogD (pH = 7.4): 0.19238102
• Log P: 3.7167666
• Molar Refractivity: 48.8975 cm^3
• Polarizability: 18.105654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%