2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141566
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C#C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C#C
• InChI: InChI=1S/C7H8BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h1H,4-5H2,2H3
• InChIKey: NHVZIRZCTRJEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Acetynylboronic acid MIDA ester; Ethyneboronic acid MIDA ester; Ethynylboronic acid MIDA ester; Acetyleneboronic acid MIDA ester; 乙炔基硼酸 MIDA 酯; 乙炔硼酸 MIDA 酯; 乙炔硼酸甲基亚氨基二乙酸酯; 乙炔基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104637-53-7
• MDL Number: MFCD11215242
• PubChem SID: 162235800
• PubChem CID: 71310651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76929104
• LogD (pH = 7.4): 0.77423656
• Log P: 0.7743
• Molar Refractivity: 37.2851 cm^3
• Polarizability: 16.923546 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-209 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C7H8BNO4

DETAILS

Sigma Aldrich - 700231

Packaging
1, 5, 25, 100 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates