2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141364
• Molecular Formular: C12H14BNO5
• Molecular Mass: 263.05426
• Monoisotopic Mass: 263.09650295
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C12H14BNO5/c1-14-7-11(15)18-13(19-12(16)8-14)9-4-3-5-10(6-9)17-2/h3-6H,7-8H2,1-2H3
• InChIKey: BIXVKIPQNJRPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 3-Methoxyphenylboronic acid MIDA ester; 3-甲氧基苯硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104636-71-6
• MDL Number: MFCD11215227
• PubChem SID: 162235598
• PubChem CID: 53360307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.916942
• LogD (pH = 7.4): 1.9223309
• Log P: 1.9224
• Molar Refractivity: 62.2396 cm^3
• Polarizability: 26.386003 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-207 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14BNO5

DETAILS

Sigma Aldrich - 699160

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