2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 92630
• Molecular Formular: C13H19BO2
• Molecular Mass: 218.09976
• Monoisotopic Mass: 218.14781025
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H19BO2/c1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
• InChIKey: YCNQPAVKQPLZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: Benzylboronic acid pinacol ester; 2-Benzyl-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; Benzylboronic acid pinacol ester; 2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-苄基-4,4,5,5-四甲基-(1,3,2)二氧杂戊硼烷; 苄基硼酸频哪醇酯

Database IDs

• CAS Number: 87100-28-5; 121074-61-1
• MDL Number: MFCD05663841
• PubChem SID: 24884406; 162079328
• PubChem CID: 3864964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8561
• LogD (pH = 7.4): 3.8561
• Log P: 3.8561
• Molar Refractivity: 60.7141 cm^3
• Polarizability: 25.878942 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/0.15 mmHg; 65°C/0.15mm; 65°C/0.15mm
• Flash Point: >110 °C; >230 °F
• Density: 0.98; 0.980 g/mL at 25 °C
• Refractive Index: 1.49; n20/D 1.490

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C13H19BO2

DETAILS

Sigma Aldrich - 659207

Packaging
1, 10 g in glass bottle