2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}acetic acid

• ChemBase ID: 54007
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(cnc(c(c1)Cl)OCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)COc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13-7(5)16-3-6(14)15/h1-2H,3H2,(H,14,15)
• InChIKey: KSOSHSKOOHNGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}acetic acid
• Synonyms: (3-Chloro-5-(trifluoromethyl)pyridin-2-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD10568276
• PubChem SID: 162058770
• PubChem CID: 56832322

CALCULATED PROPERTIES

• Acid pKa: 2.5965018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6617002
• LogD (pH = 7.4): -1.3548572
• Log P: 2.1522362
• Molar Refractivity: 47.5409 cm^3
• Polarizability: 17.915237 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 9+%