5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane

• ChemBase ID: 77168
• Molecular Formular: C12H17BO2
• Molecular Mass: 204.07318
• Monoisotopic Mass: 204.13216018
• SMILES: B1(c2ccc(cc2)C)OCC(CO1)(C)C
• Canonical SMILES: Cc1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3
• InChIKey: ZSPBWRPQSPRISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
• Synonyms: p-Tolylboronic acid neopentyl glycol ester; 2-(p-Tolyl)-5,5-dimethyl-1,3,2-dioxaborinane; 4-Methylbenzeneboronic acid neopentyl glycol ester; 4-Tolylboronic acid neopentylglycol cyclic ester; 5,5-DiMethyl-2-(p-tolyl)-1,3,2-dioxaborinane; 4-甲基苯硼酸新戊基二醇酯

Database IDs

• CAS Number: 380481-66-3
• MDL Number: MFCD03788728
• PubChem SID: 162042042
• PubChem CID: 23005406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.545
• LogD (pH = 7.4): 4.545
• Log P: 4.545
• Molar Refractivity: 56.265 cm^3
• Polarizability: 23.93572 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 99%