(2,4,6-trichlorophenyl)boronic acid

• ChemBase ID: 87664
• Molecular Formular: C6H4BCl3O2
• Molecular Mass: 225.26476
• Monoisotopic Mass: 223.93699281
• SMILES: B(c1c(cc(cc1Cl)Cl)Cl)(O)O
• Canonical SMILES: OB(c1c(Cl)cc(cc1Cl)Cl)O
• InChI: InChI=1S/C6H4BCl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
• InChIKey: JWWBOINZBOIAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trichlorophenyl)boronic acid
• IUPAC Traditional name: 2,4,6-trichlorophenylboronic acid
• Synonyms: 2,4,6-Trichlorobenzeneboronic acid; 2,4,6-TRICHLOROPHENYLBORONIC ACID; 2,4,6-Trichlorobenzeneboronic acid; 2,4,6-三氯苯硼酸

Database IDs

• CAS Number: 73852-18-3
• MDL Number: MFCD01074621
• PubChem SID: 162074704
• PubChem CID: 2734384

CALCULATED PROPERTIES

• Acid pKa: 8.066912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1926308
• LogD (pH = 7.4): 3.109477
• Log P: 3.1938
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 19.333218 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C; 162-164°C

Safety Information

• Storage Warning: Harmful/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: 98%