methyl 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzoate

• ChemBase ID: 141129
• Molecular Formular: C13H14BNO6
• Molecular Mass: 291.06436
• Monoisotopic Mass: 291.09141757
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C13H14BNO6/c1-15-7-11(16)20-14(21-12(17)8-15)10-5-3-4-9(6-10)13(18)19-2/h3-6H,7-8H2,1-2H3
• InChIKey: CXKQXSCYYBJVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzoate
• Synonyms: Methyl 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl) benzoate; 3-Methoxycarbonylphenylboronic acid MIDA ester; 3-(6-甲基-4,8-二氧代-1,3,6,2-二氧氮杂硼烷-2-基)苯甲酸甲酯; 3-甲氧羰基苯硼酸 MIDA 酯

Database IDs

• MDL Number: MFCD11215226
• PubChem SID: 162235364
• PubChem CID: 71310565

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3180993
• LogD (pH = 7.4): 2.3226418
• Log P: 2.3227
• Molar Refractivity: 67.8017 cm^3
• Polarizability: 28.325363 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-270 °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): C13H14BNO6

DETAILS

Sigma Aldrich - 698164

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