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

• ChemBase ID: 96941
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: n1c(cc(c(c1)F)B(O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)B(O)O)F
• InChI: InChI=1S/C5H4BClFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H
• InChIKey: JJHRCHRHBBOCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-chloro-5-fluoropyridin-4-ylboronic acid
• Synonyms: (2-Chloro-5-fluoropyridin-4-yl)boronic acid; 2-Chloro-5-fluoropyridine-4-boronic acid

Database IDs

• CAS Number: 951677-47-7
• MDL Number: MFCD04972404
• PubChem SID: 162083585
• PubChem CID: 24901775

CALCULATED PROPERTIES

• Acid pKa: 7.9169602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3544494
• LogD (pH = 7.4): 1.2412512
• Log P: 1.3561
• Molar Refractivity: 34.5291 cm^3
• Polarizability: 14.429807 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%