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

• ChemBase ID: 64073
• Molecular Formular: C13H18BBrO2
• Molecular Mass: 296.99582
• Monoisotopic Mass: 296.05832222
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CBr)ccc1
• Canonical SMILES: BrCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,9H2,1-4H3
• InChIKey: WUIYGXGXVOHAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214360-74-4; 143805-78-1
• MDL Number: MFCD02183481
• PubChem SID: 162029812
• PubChem CID: 2773283

CALCULATED PROPERTIES

• Polarizability: 28.455893 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C; 93-98 °C
• Hydrophobicity(logP): 4.452

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

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

DETAILS

Sigma Aldrich - 718505

Packaging
1, 5 g in glass bottle