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

• ChemBase ID: 142843
• Molecular Formular: C19H36BNO4Sn
• Molecular Mass: 472.00544
• Monoisotopic Mass: 473.17593304
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)/C=C/[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](/C=C/B1OC(=O)CN(CC(=O)O1)C)(CCCC)CCCC
• InChI: InChI=1S/C7H9BNO4.3C4H9.Sn/c1-3-8-12-6(10)4-9(2)5-7(11)13-8;3*1-3-4-2;/h1,3H,4-5H2,2H3;3*1,3-4H2,2H3
• InChIKey: UMFJUFYLUPLACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(E)-2-(tributylstannyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-[(E)-2-(tributylstannyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: trans-2-(Tributyltin)vinylboronic acid MIDA ester; 反式-2-(三丁基锡)乙烯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1237789-30-8
• MDL Number: MFCD15144762
• PubChem SID: 162237069
• PubChem CID: 54768409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.068229
• LogD (pH = 7.4): 7.077086
• Log P: 7.0772
• Molar Refractivity: 97.7066 cm^3
• Polarizability: 45.202503 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-57 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3146
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3146 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C19H36BNO4Sn

DETAILS

Sigma Aldrich - 704873

Packaging
1 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates