5,5-dimethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborinane

• ChemBase ID: 302486
• Molecular Formular: C14H21BO2
• Molecular Mass: 232.12634
• Monoisotopic Mass: 232.16346031
• SMILES: B1(OCC(CO1)(C)C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)B1OCC(CO1)(C)C
• InChI: InChI=1S/C14H21BO2/c1-10-6-11(2)13(12(3)7-10)15-16-8-14(4,5)9-17-15/h6-7H,8-9H2,1-5H3
• InChIKey: ITLDRNGUSKUMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborinane
• Synonyms: 5,5-Dimethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborinane; Mesityleneboronic acid 2,2-dimethyltrimethylene cyclic ester; 2,4,6-Trimethylbenzeneboronic acid neopentyl glycol ester; 2,4,6-三甲基苯硼酸 新戊二醇酯

Database IDs

• CAS Number: 214360-78-8
• MDL Number: MFCD01318178
• Beilstein Number: 8689636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4794
• LogD (pH = 7.4): 5.4794
• Log P: 5.4794
• Molar Refractivity: 66.3474 cm^3
• Polarizability: 27.469336 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%