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

• ChemBase ID: 74723
• Molecular Formular: C13H18BBrO2
• Molecular Mass: 296.99582
• Monoisotopic Mass: 296.05832222
• SMILES: O1C(C(OB1c1c(cccc1)CBr)(C)C)(C)C
• Canonical SMILES: BrCc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9H2,1-4H3
• InChIKey: ROIXSNLOYHDYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 377780-72-8
• MDL Number: MFCD01632210
• PubChem SID: 162039641
• PubChem CID: 3834834

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: 28.456154 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 78-80°C; 82-86 °C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C13H18BBrO2

DETAILS

Sigma Aldrich - 716235

Packaging
1 g in glass bottle