2-(5-chloro-6-fluoropyridin-2-yl)acetic acid

• ChemBase ID: 801207
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: C(C(=O)O)c1nc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)Cc1ccc(c(n1)F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c8-5-2-1-4(3-6(11)12)10-7(5)9/h1-2H,3H2,(H,11,12)
• InChIKey: FMMUPTCGCZYXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-6-fluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-chloro-6-fluoropyridin-2-yl)acetic acid
• Synonyms: (5-CHLORO-6-FLUOROPYRIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 1227578-72-4

CALCULATED PROPERTIES

• Acid pKa: 2.8250315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69920945
• LogD (pH = 7.4): -1.5721823
• Log P: 1.9198493
• Molar Refractivity: 40.8726 cm^3
• Polarizability: 15.448803 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%