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

• ChemBase ID: 96940
• Molecular Formular: C5H4BClFNO2
• Molecular Mass: 175.3531632
• Monoisotopic Mass: 175.00076467
• SMILES: n1c(c(cc(c1)Cl)B(O)O)F
• Canonical SMILES: Clc1cnc(c(c1)B(O)O)F
• InChI: InChI=1S/C5H4BClFNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
• InChIKey: ZUDXVHDVUTUTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-chloro-2-fluoropyridin-3-ylboronic acid
• Synonyms: 5-Chloro-2-fluoropyridine-3-boronic acid; (5-Chloro-2-fluoropyridin-3-yl)boronic acid; 5-Chloro-2-fluoropyridine-3-boronic acid; 5-氯-2-氟吡啶-3-硼酸

Database IDs

• CAS Number: 937595-70-5
• MDL Number: MFCD04972408
• PubChem SID: 162083584
• PubChem CID: 24901779

CALCULATED PROPERTIES

• Acid pKa: 7.7443004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4401459
• LogD (pH = 7.4): 1.2809833
• Log P: 1.4426
• Molar Refractivity: 34.4825 cm^3
• Polarizability: 14.386413 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C; 125-126°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%