(2-chloro-3-fluorophenyl)boronic acid

• ChemBase ID: 94279
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: B(c1c(c(ccc1)F)Cl)(O)O
• Canonical SMILES: OB(c1cccc(c1Cl)F)O
• InChI: InChI=1S/C6H5BClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
• InChIKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-3-fluorophenylboronic acid
• Synonyms: (2-Chloro-3-fluorophenyl)boronic acid; 2-Chloro-3-fluorophenylboronic acid; 2-Chloro-3-fluorobenzeneboronic acid; 2-CHLORO-3-FLUOROPHENYLBORONIC ACID; 1-Borono-2-chloro-3-fluorobenzene; 2-Chloro-3-fluorobenzeneboronic acid 95%; 2-氯-3-氟苯硼酸

Database IDs

• CAS Number: 871329-52-1
• MDL Number: MFCD07363741
• PubChem SID: 162080934
• PubChem CID: 22309459

CALCULATED PROPERTIES

• Acid pKa: 8.279538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.296583
• LogD (pH = 7.4): 2.2437325
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.213312 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C; 80-84°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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: 95%; 95+%; 98%