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

• ChemBase ID: 291058
• Molecular Formular: C7H7BCl2O3
• Molecular Mass: 220.84568
• Monoisotopic Mass: 219.98652984
• SMILES: COc1c(Cl)c(B(O)O)ccc1Cl
• Canonical SMILES: COc1c(Cl)ccc(c1Cl)B(O)O
• InChI: InChI=1S/C7H7BCl2O3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: MXEDURITVCMIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944128-90-9
• PubChem SID: 180676589
• PubChem CID: 46738858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4224699
• LogD (pH = 7.4): 2.375678
• Log P: 2.4231
• Molar Refractivity: 46.6763 cm^3
• Polarizability: 19.954882 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.335579

PROPERTIES

Product Information

• Purity: 95+%