(3,5-dichloro-2-methylphenyl)boronic acid

• ChemBase ID: 75778
• Molecular Formular: C7H7BCl2O2
• Molecular Mass: 204.84628
• Monoisotopic Mass: 203.99161522
• SMILES: Clc1cc(c(c(c1)Cl)C)B(O)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)B(O)O)C
• InChI: InChI=1S/C7H7BCl2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3,11-12H,1H3
• InChIKey: SHLANOIYUAXDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichloro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 3,5-dichloro-2-methylphenylboronic acid
• Synonyms: 3,5-Dichloro-2-methylbenzeneboronic acid

Database IDs

• MDL Number: MFCD09800882
• PubChem SID: 162040696
• PubChem CID: 44118624

CALCULATED PROPERTIES

• Acid pKa: 8.625514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1426766
• LogD (pH = 7.4): 3.1180332
• Log P: 3.143
• Molar Refractivity: 45.2543 cm^3
• Polarizability: 19.093615 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant