(2,3-dichloro-4-methoxyphenyl)boronic acid

• ChemBase ID: 290081
• Molecular Formular: C7H7BCl2O3
• Molecular Mass: 220.84568
• Monoisotopic Mass: 219.98652984
• SMILES: COc1ccc(B(O)O)c(Cl)c1Cl
• Canonical SMILES: COc1ccc(c(c1Cl)Cl)B(O)O
• InChI: InChI=1S/C7H7BCl2O3/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,11-12H,1H3
• InChIKey: FBELHXIPMFECAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichloro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3-dichloro-4-methoxyphenylboronic acid
• Synonyms: (2,3-Dichloro-4-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 1190219-72-7
• PubChem SID: 180675612
• PubChem CID: 58258259

CALCULATED PROPERTIES

• Acid pKa: 8.467555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4226348
• LogD (pH = 7.4): 2.3876162
• Log P: 2.4231
• Molar Refractivity: 46.6763 cm^3
• Polarizability: 19.958359 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%