(3,4,5-trichlorophenyl)boronic acid

• ChemBase ID: 69574
• Molecular Formular: C6H4BCl3O2
• Molecular Mass: 225.26476
• Monoisotopic Mass: 223.93699281
• SMILES: c1(cc(c(c(c1)Cl)Cl)Cl)B(O)O
• Canonical SMILES: OB(c1cc(Cl)c(c(c1)Cl)Cl)O
• InChI: InChI=1S/C6H4BCl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
• InChIKey: KTEXVCMJBYWOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trichlorophenyl)boronic acid
• IUPAC Traditional name: 3,4,5-trichlorophenylboronic acid
• Synonyms: 3,4,5-Trichlorophenylboronic acid

Database IDs

• CAS Number: 862248-93-9
• MDL Number: MFCD03095126
• PubChem SID: 162035300
• PubChem CID: 24820465

CALCULATED PROPERTIES

• Acid pKa: 8.57332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1934354
• LogD (pH = 7.4): 3.165746
• Log P: 3.1938
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 19.36369 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%