2-(4-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141386
• Molecular Formular: C19H23BO2
• Molecular Mass: 294.19572
• Monoisotopic Mass: 294.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C19H23BO2/c1-18(2)19(3,4)22-20(21-18)17-12-10-16(11-13-17)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
• InChIKey: FPLGWDLJBAAWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Benzylphenylboronic acid pinacol ester; 4-Benzylphenylboronic acid pinacol ester; 4-Benzylbenzeneboronic acid pinacol ester; 2-(4-苄基苯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 4-苄基苯硼酸频哪醇酯; 4-苄基苯硼酸频哪酯

Database IDs

• CAS Number: 911708-01-5
• MDL Number: MFCD09266180
• PubChem SID: 162235620
• PubChem CID: 46739038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9811
• LogD (pH = 7.4): 5.9811
• Log P: 5.9811
• Molar Refractivity: 85.4503 cm^3
• Polarizability: 35.41097 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89-94 °C; 90-93°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H23BO2

DETAILS

Sigma Aldrich - 692638

Packaging
1 g in glass bottle