[3-bromo-5-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 290706
• Molecular Formular: C10H14BBrO3
• Molecular Mass: 272.93136
• Monoisotopic Mass: 272.02193671
• SMILES: CC(C)COc1cc(Br)cc(B(O)O)c1
• Canonical SMILES: CC(COc1cc(Br)cc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BBrO3/c1-7(2)6-15-10-4-8(11(13)14)3-9(12)5-10/h3-5,7,13-14H,6H2,1-2H3
• InChIKey: IXGHRDWYMOJQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-(2-methylpropoxy)phenylboronic acid
• Synonyms: (3-Bromo-5-isobutoxyphenyl)boronic acid

Database IDs

• CAS Number: 918904-39-9
• PubChem SID: 180676237
• PubChem CID: 53216316

CALCULATED PROPERTIES

• Acid pKa: 8.573102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.392435
• LogD (pH = 7.4): 3.3647323
• Log P: 3.3928
• Molar Refractivity: 58.4337 cm^3
• Polarizability: 24.38091 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%