(2,3,4-trichlorophenyl)boronic acid

• ChemBase ID: 92330
• Molecular Formular: C6H4BCl3O2
• Molecular Mass: 225.26476
• Monoisotopic Mass: 223.93699281
• SMILES: B(c1c(c(c(cc1)Cl)Cl)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1Cl)Cl)Cl)O
• InChI: InChI=1S/C6H4BCl3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
• InChIKey: MXFWEDVDGXOVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trichlorophenyl)boronic acid
• IUPAC Traditional name: 2,3,4-trichlorophenylboronic acid
• Synonyms: 2,3,4-Trichlorobenzeneboronic acid; 2,3,4-TRICHLOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 352530-21-3
• MDL Number: MFCD03095112
• PubChem SID: 162079028
• PubChem CID: 4192673

CALCULATED PROPERTIES

• Log P: 3.1938
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 19.372276 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.333732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.193167
• LogD (pH = 7.4): 3.1461866

PROPERTIES

Product Information

• Purity: 98%