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

• ChemBase ID: 97624
• Molecular Formular: C8H3Cl2F3O2
• Molecular Mass: 259.0094296
• Monoisotopic Mass: 257.94621936
• SMILES: OC(=O)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
• InChIKey: YCKXVVIPFMCOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)benzoic acid
• Synonyms: 4-Carboxy-3,5-dichlorobenzotrifluoride; 2,6-Dichloro-4-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 189338-32-7
• MDL Number: MFCD01934568
• PubChem SID: 162084220
• PubChem CID: 11680460

CALCULATED PROPERTIES

• Acid pKa: 2.0363708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5223453
• LogD (pH = 7.4): 0.19361335
• Log P: 3.7167666
• Molar Refractivity: 48.8975 cm^3
• Polarizability: 18.096848 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.212

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%