(3-bromo-2,4,6-trimethylphenyl)boronic acid

• ChemBase ID: 139629
• Molecular Formular: C9H12BBrO2
• Molecular Mass: 242.90538
• Monoisotopic Mass: 242.01137202
• SMILES: B(c1c(cc(c(c1C)Br)C)C)(O)O
• Canonical SMILES: OB(c1c(C)cc(c(c1C)Br)C)O
• InChI: InChI=1S/C9H12BBrO2/c1-5-4-6(2)9(11)7(3)8(5)10(12)13/h4,12-13H,1-3H3
• InChIKey: JFQLVBOLIWMAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2,4,6-trimethylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2,4,6-trimethylphenylboronic acid
• Synonyms: 3-BROMO-2,4,6-TRIMETHYLPHENYLBORONIC ACID; 3-Bromo-2,4,6-trimethylphenylboronic acid; 3-溴-2,4,6-三甲基苯硼酸

Database IDs

• CAS Number: 849062-19-7
• MDL Number: MFCD06798059
• PubChem SID: 24881473; 162233877
• PubChem CID: 16217457

CALCULATED PROPERTIES

• Acid pKa: 8.930268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8330398
• LogD (pH = 7.4): 3.820644
• Log P: 3.8332
• Molar Refractivity: 53.3499 cm^3
• Polarizability: 21.612276 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-164 °C(lit.)

Safety Information

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

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H12BBrO2

DETAILS

Sigma Aldrich - 593850

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle