2-(3-chloro-5-fluoropyridin-4-yl)acetic acid

• ChemBase ID: 247197
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(CC(=O)O)c(F)cncc1Cl
• Canonical SMILES: OC(=O)Cc1c(F)cncc1Cl
• InChI: InChI=1S/C7H5ClFNO2/c8-5-2-10-3-6(9)4(5)1-7(11)12/h2-3H,1H2,(H,11,12)
• InChIKey: FLUPBSHHXAQWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-fluoropyridin-4-yl)acetic acid
• IUPAC Traditional name: (3-chloro-5-fluoropyridin-4-yl)acetic acid
• Synonyms: 2-(3-chloro-5-fluoropyridin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD16609448
• PubChem SID: 164303107
• PubChem CID: 71758168

CALCULATED PROPERTIES

• Acid pKa: 2.8195822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4871098
• LogD (pH = 7.4): -2.3527224
• Log P: 1.1400683
• Molar Refractivity: 40.2299 cm^3
• Polarizability: 15.430914 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%