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

• ChemBase ID: 140800
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1cc(cc(c1)Br)OC(C)C)(O)O
• Canonical SMILES: CC(Oc1cc(cc(c1)Br)B(O)O)C
• InChI: InChI=1S/C9H12BBrO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3
• InChIKey: OYCQIPZXNTZLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-isopropoxyphenylboronic acid
• Synonyms: 3-Bromo-5-isopropoxyphenylboronic acid; 3-溴-5-异丙氧基苯硼酸

Database IDs

• CAS Number: 871125-81-4
• MDL Number: MFCD07784398
• PubChem SID: 24884308; 162235040
• PubChem CID: 16218060

CALCULATED PROPERTIES

• Acid pKa: 8.572362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9341345
• LogD (pH = 7.4): 2.9063861
• Log P: 2.9345
• Molar Refractivity: 53.8569 cm^3
• Polarizability: 22.564497 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C9H12BBrO3

DETAILS

Sigma Aldrich - 657735

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle