(2,4,5-trichlorophenyl)boronic acid

• ChemBase ID: 270951
• Molecular Formular: C6H4BCl3O2
• Molecular Mass: 225.26476
• Monoisotopic Mass: 223.93699281
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)B(O)O
• Canonical SMILES: OB(c1cc(Cl)c(cc1Cl)Cl)O
• InChI: InChI=1S/C6H4BCl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,11-12H
• InChIKey: FTLYMKDSHNWQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trichlorophenyl)boronic acid
• IUPAC Traditional name: 2,4,5-trichlorophenylboronic acid
• Synonyms: (2,4,5-trichlorophenyl)boranediol

Database IDs

• MDL Number: MFCD09056706
• PubChem SID: 164326861
• PubChem CID: 4191551

CALCULATED PROPERTIES

• Acid pKa: 8.311351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1931336
• LogD (pH = 7.4): 3.1438072
• Log P: 3.1938
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 19.343908 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%