3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 16281
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: c1c(cc(cn1)B1OC(C(O1)(C)C)(C)C)Br
• Canonical SMILES: Brc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,1-4H3
• InChIKey: JSUVNRWVYRZAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Bromo-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Bromo-3-pyridineboronic acid pinacol ester; 3-BROMOPYRIDINE-5-BORONIC ACID PINACOL ESTER; 5-溴吡啶-3-硼酸频哪醇酯; 3-溴吡啶-5-硼酸频那醇乙酯

Database IDs

• CAS Number: 1044515-59-4; 452972-13-3
• MDL Number: MFCD06798248
• PubChem SID: 160979588; 24885222
• PubChem CID: 12067062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3801086
• LogD (pH = 7.4): 3.3802977
• Log P: 3.3803
• Molar Refractivity: 61.179 cm^3
• Polarizability: 25.885853 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63.4-63.8°C; 71-75 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 97%; 98%
• Empirical Formula (Hill Notation): C11H15BBrNO2

DETAILS

Sigma Aldrich - 674567

Packaging
1 g in glass bottle