(2-bromo-3-chloro-6-methoxyphenyl)boronic acid

• ChemBase ID: 32629
• Molecular Formular: C7H7BBrClO3
• Molecular Mass: 265.29668
• Monoisotopic Mass: 263.93601416
• SMILES: c1(c(c(ccc1OC)Cl)Br)B(O)O
• Canonical SMILES: COc1ccc(c(c1B(O)O)Br)Cl
• InChI: InChI=1S/C7H7BBrClO3/c1-13-5-3-2-4(10)7(9)6(5)8(11)12/h2-3,11-12H,1H3
• InChIKey: KZIQUUCAJBCHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-chloro-6-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3-chloro-6-methoxyphenylboronic acid
• Synonyms: 2-Bromo-3-chloro-6-methoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026709
• PubChem SID: 160995936
• PubChem CID: 44558128

CALCULATED PROPERTIES

• Acid pKa: 8.049504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.695683
• LogD (pH = 7.4): 2.6094642
• Log P: 2.6969
• Molar Refractivity: 49.4943 cm^3
• Polarizability: 20.940062 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false