2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 97317
• Molecular Formular: C9H5Cl2F3O2
• Molecular Mass: 273.0360096
• Monoisotopic Mass: 271.96186942
• SMILES: Clc1c(c(cc(c1)C(F)(F)F)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O2/c10-6-1-4(9(12,13)14)2-7(11)5(6)3-8(15)16/h1-2H,3H2,(H,15,16)
• InChIKey: IGIZNOWEWCGVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2,6-dichloro-4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)phenylacetic acid 98%

Database IDs

• CAS Number: 132992-36-0
• MDL Number: MFCD00190118
• PubChem SID: 162083927
• PubChem CID: 2736872

CALCULATED PROPERTIES

• Acid pKa: 2.9387043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1788297
• LogD (pH = 7.4): 0.21550103
• Log P: 3.6969318
• Molar Refractivity: 52.9489 cm^3
• Polarizability: 19.852608 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant