2-[(E)-2-bromoethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 142387
• Molecular Formular: C7H9BBrNO4
• Molecular Mass: 261.86566
• Monoisotopic Mass: 260.98080017
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)/C=C/Br
• Canonical SMILES: Br/C=C/B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C7H9BBrNO4/c1-10-4-6(11)13-8(2-3-9)14-7(12)5-10/h2-3H,4-5H2,1H3/b3-2+
• InChIKey: ALXOFLXCBIRRRC-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-bromoethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-[(E)-2-bromoethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: BB1; trans-2-Bromovinylboronic acid MIDA ester; 反式-2-溴乙烯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104636-68-1
• MDL Number: MFCD11215253
• PubChem SID: 162236617
• PubChem CID: 24796870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7075294
• LogD (pH = 7.4): 1.716386
• Log P: 1.7165
• Molar Refractivity: 47.404 cm^3
• Polarizability: 20.661884 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C7H9BBrNO4

DETAILS

Sigma Aldrich - 703478

Packaging
1, 5, 25, 100 g in glass bottle
500 mg in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates
Protocols & Applications
Suzuki Cross-Coupling with MIDA Boronates