(2,3,5,6-tetramethylphenyl)boronic acid

• ChemBase ID: 144687
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: B(c1c(c(cc(c1C)C)C)C)(O)O
• Canonical SMILES: Cc1cc(C)c(c(c1C)B(O)O)C
• InChI: InChI=1S/C10H15BO2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5,12-13H,1-4H3
• InChIKey: BCMVUEOVWMZJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetramethylphenyl)boronic acid
• IUPAC Traditional name: 2,3,5,6-tetramethylphenylboronic acid
• Synonyms: 2,3,5,6-Tetramethylphenylboronic acid; 2,3,5,6-TETRAMETHYLPHENYLBORONIC ACID; 2,3,5,6-四甲基苯基硼酸

Database IDs

• CAS Number: 197223-36-2
• MDL Number: MFCD03093882
• PubChem SID: 24874211; 162238899
• PubChem CID: 16213799

CALCULATED PROPERTIES

• Acid pKa: 8.9151325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.508434
• LogD (pH = 7.4): 3.4956052
• Log P: 3.5086
• Molar Refractivity: 50.7683 cm^3
• Polarizability: 20.595675 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °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: C6H(CH3)4B(OH)2

DETAILS

Sigma Aldrich - 521515

General description
Contains varying amounts of anhydride.
Packaging
5, 25 g in glass bottle