[3-bromo-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 139457
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1cccc(c1OC(C)C)Br)(O)O
• Canonical SMILES: CC(Oc1c(Br)cccc1B(O)O)C
• InChI: InChI=1S/C9H12BBrO3/c1-6(2)14-9-7(10(12)13)4-3-5-8(9)11/h3-6,12-13H,1-2H3
• InChIKey: FKHTXEIXJGJOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-2-isopropoxyphenylboronic acid
• Synonyms: 3-BROMO-2-ISOPROPOXYPHENYLBORONIC ACID; 3-Bromo-2-isopropoxyphenylboronic acid; 3-溴-2-异丙氧基苯硼酸

Database IDs

• CAS Number: 870718-04-0
• MDL Number: MFCD05664347
• PubChem SID: 24881673; 162233705
• PubChem CID: 16217506

CALCULATED PROPERTIES

• Acid pKa: 8.340644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.933877
• LogD (pH = 7.4): 2.8876002
• Log P: 2.9345
• Molar Refractivity: 53.8569 cm^3
• Polarizability: 22.573149 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12BBrO3

DETAILS

Sigma Aldrich - 597171

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle