(3-bromo-2,5-dimethylphenyl)boronic acid

• ChemBase ID: 32604
• Molecular Formular: C8H10BBrO2
• Molecular Mass: 228.8788
• Monoisotopic Mass: 227.99572196
• SMILES: c1(c(c(cc(c1)C)Br)C)B(O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)B(O)O)C
• InChI: InChI=1S/C8H10BBrO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4,11-12H,1-2H3
• InChIKey: URNNEMQNWANJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2,5-dimethylphenylboronic acid
• Synonyms: 2,5-Dimethyl-3-bromophenylboronic acid

Database IDs

• MDL Number: MFCD12026703
• PubChem SID: 160995911
• PubChem CID: 44558162

CALCULATED PROPERTIES

• Acid pKa: 8.765807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3657658
• LogD (pH = 7.4): 3.3477836
• Log P: 3.366
• Molar Refractivity: 48.3087 cm^3
• Polarizability: 19.864208 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false