2-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 70249
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: c1(cc(ccn1)B1OC(C(O1)(C)C)(C)C)Br
• Canonical SMILES: Brc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3
• InChIKey: NQVRUHXWNFMWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-BROMOPYRIDINE-4-BORONIC ACID PINACOL ESTER; 2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Bromopyridine-4-boronic acid pinacol ester; 2-溴吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 458532-82-6
• MDL Number: MFCD06798252
• PubChem SID: 162035972
• PubChem CID: 12060163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7777998
• LogD (pH = 7.4): 3.7778
• Log P: 3.7778
• Molar Refractivity: 62.0212 cm^3
• Polarizability: 25.93672 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%