2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 32653
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: c1(c(cccn1)B1OC(C(O1)(C)C)(C)C)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1Br
• InChI: InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3
• InChIKey: QAQDSIBZRCSYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Bromo-3-pyridineboronic acid pinacol ester; 2-Bromopyridine-3-boronic acid pinacol ester; 2-Bromopyridine-3-boronic acid pinacol ester; 2-溴-3-吡啶硼酸频哪醇酯; 2-溴吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 452972-12-2
• MDL Number: MFCD06798246
• PubChem SID: 160995960; 24884023
• PubChem CID: 12067061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7777975
• LogD (pH = 7.4): 3.7778
• Log P: 3.7778
• Molar Refractivity: 62.0212 cm^3
• Polarizability: 25.936127 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.329 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C11H15BBrNO2

DETAILS

Sigma Aldrich - 654264

Packaging
1, 5 g in glass bottle