(5-chloro-2,4-difluorophenyl)boronic acid

• ChemBase ID: 291453
• Molecular Formular: C6H4BClF2O2
• Molecular Mass: 192.3555664
• Monoisotopic Mass: 191.99609389
• SMILES: Fc1c(Cl)cc(B(O)O)c(F)c1
• Canonical SMILES: OB(c1cc(Cl)c(cc1F)F)O
• InChI: InChI=1S/C6H4BClF2O2/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,11-12H
• InChIKey: NEZHJPAWXWRHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2,4-difluorophenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2,4-difluorophenylboronic acid
• Synonyms: 5-Chloro-2,4-difluorophenylboronic acid; 5-Chloro-2,4-difluorobenzeneboronic acid; (5-Chloro-2,4-difluorophenyl)boronic acid; 5-CHLORO-2,4-DIFLUOROPHENYLBORONIC ACID; 5-氯-2,4-二氟苯硼酸

Database IDs

• CAS Number: 911645-24-4
• EC Number: 000-000-0
• MDL Number: MFCD04038751
• PubChem SID: 180676984
• PubChem CID: 3769192

CALCULATED PROPERTIES

• Acid pKa: 8.1456995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4358244
• LogD (pH = 7.4): 2.365403
• Log P: 2.4368
• Molar Refractivity: 35.8411 cm^3
• Polarizability: 15.049716 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C

Safety Information

• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%