5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 235530
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: c1(C(=O)O)c(OCC(F)(F)F)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O3/c10-5-1-2-7(6(3-5)8(14)15)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: QGMJKMPOLTZCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 5-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11180627
• PubChem SID: 164291440
• PubChem CID: 43141863

CALCULATED PROPERTIES

• Acid pKa: 3.5041268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0445912
• LogD (pH = 7.4): -0.3418506
• Log P: 3.0322983
• Molar Refractivity: 50.0323 cm^3
• Polarizability: 18.613468 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%