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

• ChemBase ID: 71285
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: c1(c(c(ncc1)F)Cl)B(O)O
• Canonical SMILES: OB(c1ccnc(c1Cl)F)O
• InChI: InChI=1S/C5H4BClFNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H
• InChIKey: VYHSSQRGIWMXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-chloro-2-fluoropyridin-4-ylboronic acid
• Synonyms: 3-Chloro-2-fluoropyridine-4-boronic acid; 3-Chloro-2-fluoropyridine-4-boronic acid; 3-氯-2-氟吡啶-4-硼酸

Database IDs

• CAS Number: 1217500-55-4
• MDL Number: MFCD09037477
• PubChem SID: 162036875
• PubChem CID: 44717688

CALCULATED PROPERTIES

• Acid pKa: 8.102648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.441523
• LogD (pH = 7.4): 1.3643917
• Log P: 1.4426
• Molar Refractivity: 34.4825 cm^3
• Polarizability: 14.420991 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%