(2-amino-4-bromophenyl)boronic acid

• ChemBase ID: 811011
• Molecular Formular: C6H7BBrNO2
• Molecular Mass: 215.84028
• Monoisotopic Mass: 214.97532087
• SMILES: B(O)(O)c1c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)B(O)O
• InChI: InChI=1S/C6H7BBrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H,9H2
• InChIKey: MFJUMBPBKZDSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-4-bromophenyl)boronic acid
• IUPAC Traditional name: 2-amino-4-bromophenylboronic acid
• Synonyms: 4-BROMO-2-AMINO-PHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.818635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6480187
• LogD (pH = 7.4): 1.6322291
• Log P: 1.6484
• Molar Refractivity: 42.9267 cm^3
• Polarizability: 17.55809 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%