[2-chloro-5-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 32679
• Molecular Formular: C6H4BClF3NO2
• Molecular Mass: 225.3606696
• Monoisotopic Mass: 224.99757111
• SMILES: c1(c(cc(cn1)C(F)(F)F)B(O)O)Cl
• Canonical SMILES: OB(c1cc(cnc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C6H4BClF3NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
• InChIKey: OJUNKVOTAZHNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridine-3-boronic acid

Database IDs

• CAS Number: 536693-96-6
• MDL Number: MFCD10696241
• PubChem SID: 160995986
• PubChem CID: 22135189

CALCULATED PROPERTIES

• Acid pKa: 7.9831347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0979822
• LogD (pH = 7.4): 1.9990691
• Log P: 2.0994
• Molar Refractivity: 40.2864 cm^3
• Polarizability: 16.093937 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%