2-(4-chloro-5-fluoropyridin-2-yl)acetic acid

• ChemBase ID: 800564
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: C(C(=O)O)c1ncc(c(c1)Cl)F
• Canonical SMILES: OC(=O)Cc1cc(Cl)c(cn1)F
• InChI: InChI=1S/C7H5ClFNO2/c8-5-1-4(2-7(11)12)10-3-6(5)9/h1,3H,2H2,(H,11,12)
• InChIKey: RNFRRLZSJAWPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-5-fluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (4-chloro-5-fluoropyridin-2-yl)acetic acid
• Synonyms: (4-CHLORO-5-FLUOROPYRIDIN-2-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.8106372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1241589
• LogD (pH = 7.4): -1.9689434
• Log P: 1.3939669
• Molar Refractivity: 39.8579 cm^3
• Polarizability: 15.43851 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%