2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 24962
• Molecular Formular: C13H18BBrO2
• Molecular Mass: 296.99582
• Monoisotopic Mass: 296.05832222
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3
• InChIKey: CBUOGMOTDGNEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-(Bromomethyl)phenylboronic acid pinacol ester; 2-[(4-Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(Bromomethyl)benzeneboronic acid pinacol ester; 4-(Bromomethyl)benzeneboronic acid, pinacol ester; 2-(4-Bromomethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane; 4-Bromomethylphenylboronic acid pinacol ester; 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(BROMOMETHYL)BENZENEBORONIC ACID PINACOL ESTER; 2-[4-(Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaboronate; 4-溴甲基苯硼酸频哪酯; 2-(4-溴甲基苯基)-4,4,5,5-四甲基-[1,3,2]二氧杂硼烷; 4-溴甲基苯硼酸频哪醇酯

Database IDs

• CAS Number: 138500-85-3
• MDL Number: MFCD02179493
• Beilstein Number: 7921808
• PubChem SID: 160988269
• PubChem CID: 3734506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5751
• LogD (pH = 7.4): 4.5751
• Log P: 4.5751
• Molar Refractivity: 68.5635 cm^3
• Polarizability: 28.45585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C; 83-85°C; 85-89 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C13H18BBrO2

DETAILS

Sigma Aldrich - 718513

Packaging
1, 5 g in glass bottle