4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane

• ChemBase ID: 139850
• Molecular Formular: C14H21BO2
• Molecular Mass: 232.12634
• Monoisotopic Mass: 232.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO2/c1-11-6-8-12(9-7-11)10-15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3
• InChIKey: IRKUSKILEFQOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
• Synonyms: 2-(4-Methylbenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Methylbenzylboronic acid pinacol ester; 2-(4-甲基苄基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 4-甲基苄基硼酸频哪醇酯

Database IDs

• CAS Number: 356570-52-0
• MDL Number: MFCD08276847
• PubChem SID: 162234098; 24884628
• PubChem CID: 16218149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3233
• LogD (pH = 7.4): 4.3233
• Log P: 4.3233
• Molar Refractivity: 65.7553 cm^3
• Polarizability: 27.64503 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/1 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.953 g/mL at 25 °C
• Refractive Index: n20/D 1.489

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21BO2

DETAILS

Sigma Aldrich - 663298

Packaging
1, 5 g in glass bottle