dimethyl [2,4,6-tris(propan-2-yl)phenyl]boronate

• ChemBase ID: 140586
• Molecular Formular: C17H29BO2
• Molecular Mass: 276.22196
• Monoisotopic Mass: 276.22606057
• SMILES: B(c1c(cc(cc1C(C)C)C(C)C)C(C)C)(OC)OC
• Canonical SMILES: COB(c1c(cc(cc1C(C)C)C(C)C)C(C)C)OC
• InChI: InChI=1S/C17H29BO2/c1-11(2)14-9-15(12(3)4)17(18(19-7)20-8)16(10-14)13(5)6/h9-13H,1-8H3
• InChIKey: KRQWDHHDTSORLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [2,4,6-tris(propan-2-yl)phenyl]boronate
• IUPAC Traditional name: dimethyl 2,4,6-triisopropylphenylboronate
• Synonyms: 2,4,6-Triisopropylphenylboronic acid methyl ester; Dimethyl (2,4,6-triisopropylphenyl)boronate; 2,4,6-三异丙基苯硼酸甲酯

Database IDs

• CAS Number: 145434-22-6
• MDL Number: MFCD09265170
• PubChem SID: 162234829; 24885730
• PubChem CID: 10934694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6776
• LogD (pH = 7.4): 6.6776
• Log P: 6.6776
• Molar Refractivity: 82.1405 cm^3
• Polarizability: 33.740814 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.913 g/mL at 25 °C
• Refractive Index: n20/D 1.484

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C17H29BO2

DETAILS

Sigma Aldrich - 682683

Packaging
1 g in glass bottle
250 mg in glass bottle