2-(5-chloro-3-fluoropyridin-2-yl)acetic acid

• ChemBase ID: 290619
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: O=C(O)Cc1ncc(Cl)cc1F
• Canonical SMILES: OC(=O)Cc1ncc(cc1F)Cl
• InChI: InChI=1S/C7H5ClFNO2/c8-4-1-5(9)6(10-3-4)2-7(11)12/h1,3H,2H2,(H,11,12)
• InChIKey: LRZZWXBVJOCXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-3-fluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-chloro-3-fluoropyridin-2-yl)acetic acid
• Synonyms: 2-(5-Chloro-3-fluoropyridin-2-yl)acetic acid

Database IDs

• CAS Number: 1214323-94-0
• PubChem SID: 180676150
• PubChem CID: 53405209

CALCULATED PROPERTIES

• Acid pKa: 2.8077831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1104947
• LogD (pH = 7.4): -1.9677206
• Log P: 1.5259186
• Molar Refractivity: 39.8579 cm^3
• Polarizability: 15.428603 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%