(3,5-dichloro-4-methoxyphenyl)boronic acid

• ChemBase ID: 91471
• Molecular Formular: C7H7BCl2O3
• Molecular Mass: 220.84568
• Monoisotopic Mass: 219.98652984
• SMILES: B(c1cc(c(c(c1)Cl)OC)Cl)(O)O
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H7BCl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,11-12H,1H3
• InChIKey: JHCLSOGJYUVJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichloro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-dichloro-4-methoxyphenylboronic acid
• Synonyms: 4-Borono-2,6-dichloroanisole; 3,5-Dichloro-4-methoxybenzeneboronic acid; 3,5-DICHLORO-4-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 175883-61-1
• MDL Number: MFCD04039018
• PubChem SID: 162078170
• PubChem CID: 4197352

CALCULATED PROPERTIES

• Acid pKa: 8.699322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4228272
• LogD (pH = 7.4): 2.4019425
• Log P: 2.4231
• Molar Refractivity: 46.6763 cm^3
• Polarizability: 19.940792 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%