(2-chloro-5-fluorophenyl)boronic acid

• ChemBase ID: 32682
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: c1(c(ccc(c1)F)Cl)B(O)O
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H5BClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H
• InChIKey: OVTZJDSREVDCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-fluorophenylboronic acid
• Synonyms: 2-Chloro-5-fluorophenylboronic acid; 2-Chloro-5-fluorobenzeneboronic acid 98%; 2-Chloro-5-fluorophenylboronic acid; 2-Chloro-5-fluorobenzeneboronic acid; 2-CHLORO-5-FLUOROBENZENEBORONIC ACID; 2-氯-5-氟苯硼酸

Database IDs

• CAS Number: 444666-39-1
• MDL Number: MFCD06656272
• PubChem SID: 160995989
• PubChem CID: 22648116

CALCULATED PROPERTIES

• Acid pKa: 8.242642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2965195
• LogD (pH = 7.4): 2.2392845
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.18644 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 78-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 98%