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

• ChemBase ID: 88875
• Molecular Formular: C14H19BO2
• Molecular Mass: 230.11046
• Monoisotopic Mass: 230.14781025
• SMILES: B1(C(=C)c2ccccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: C=C(c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO2/c1-11(12-9-7-6-8-10-12)15-16-13(2,3)14(4,5)17-15/h6-10H,1H2,2-5H3
• InChIKey: RMGBWPMWUZSIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(1-phenylethenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(1-phenylethenyl)-1,3,2-dioxaborolane
• Synonyms: 2-(1-Phenylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-Phenylvinylboronic acid, pinacol ester 96%; 2-(1-Phenylvinyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 1-Phenylvinylboronic acid pinacol ester; 1-PHENYLVINYLBORONIC ACID PINACOL ESTER; 2-(1-苯乙烯基)-4,4,5,5-四甲基-(1,3,2)二氧杂戊硼烷; 2-(1-苯基乙烯基)-4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷; 1-苯基乙烯基硼酸频哪醇酯; 1-苯基乙烯基硼酸频哪酯

Database IDs

• CAS Number: 143825-84-7
• MDL Number: MFCD06659923
• PubChem SID: 162075773; 24884405
• PubChem CID: 11031671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7982
• LogD (pH = 7.4): 3.7982
• Log P: 3.7982
• Molar Refractivity: 65.3108 cm^3
• Polarizability: 27.561699 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 42-49 °C; 42-49°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C14H19BO2

DETAILS

Sigma Aldrich - 659193

Packaging
1 g in glass bottle