bis(2,4,6-trimethylphenyl)borinic acid

• ChemBase ID: 146005
• Molecular Formular: C18H23BO
• Molecular Mass: 266.18562
• Monoisotopic Mass: 266.18419576
• SMILES: B(c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)O
• Canonical SMILES: OB(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H23BO/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10,20H,1-6H3
• InChIKey: OTYVTANMHIUXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4,6-trimethylphenyl)borinic acid
• IUPAC Traditional name: bis(2,4,6-trimethylphenyl)borinic acid
• Synonyms: Dimesitylborinic acid; 均三甲苯基硼酸

Database IDs

• CAS Number: 20631-84-9
• MDL Number: MFCD01863507
• PubChem SID: 24870930; 162240205
• PubChem CID: 5102928

CALCULATED PROPERTIES

• Acid pKa: 10.396879
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.5713944
• LogD (pH = 7.4): 6.5709653
• Log P: 6.5714
• Molar Refractivity: 83.7604 cm^3
• Polarizability: 33.18511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144-146 °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: 98%
• Linear Formula: [(CH3)3C6H2]2BOH

DETAILS

Sigma Aldrich - 473782

Packaging
5, 25 g in glass bottle