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

• ChemBase ID: 68508
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: c1(cc(c(cn1)Cl)B(O)O)F
• Canonical SMILES: Fc1ncc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H4BClFNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
• InChIKey: UTCNOKCGQCXVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1034659-38-5
• MDL Number: MFCD05662405
• PubChem SID: 162034239
• PubChem CID: 44754822

CALCULATED PROPERTIES

• Acid pKa: 8.06662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.44143
• LogD (pH = 7.4): 1.35824
• Log P: 1.4426
• Molar Refractivity: 34.4825 cm^3
• Polarizability: 14.3939295 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%