[2,6-bis(propan-2-yl)phenyl]boronic acid

• ChemBase ID: 143312
• Molecular Formular: C12H19BO2
• Molecular Mass: 206.08906
• Monoisotopic Mass: 206.14781025
• SMILES: B(c1c(cccc1C(C)C)C(C)C)(O)O
• Canonical SMILES: OB(c1c(cccc1C(C)C)C(C)C)O
• InChI: InChI=1S/C12H19BO2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9,14-15H,1-4H3
• InChIKey: UPXGMXMTUMCLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-bis(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2,6-diisopropylphenylboronic acid
• Synonyms: 2,6-Diisopropylphenylboronic acid; 2,6-二异丙基苯硼酸

Database IDs

• CAS Number: 363166-79-4
• MDL Number: MFCD16876786
• PubChem SID: 162237533
• PubChem CID: 25139608

CALCULATED PROPERTIES

• Acid pKa: 8.825555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.027596
• LogD (pH = 7.4): 4.0118823
• Log P: 4.0278
• Molar Refractivity: 58.9851 cm^3
• Polarizability: 24.442024 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C

Safety Information

• German water hazard class: nwg

Product Information

• Empirical Formula (Hill Notation): C12H19BO2

DETAILS

Sigma Aldrich - 719714

Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of selective inhibitors of dihydrofolate reductase from Cryptosporidium1
• Synthesis of a boro aluminoxane capable of activating a zirconocene ethene polymerization catalyst2