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

• ChemBase ID: 141039
• Molecular Formular: C11H11BINO4
• Molecular Mass: 358.92481
• Monoisotopic Mass: 358.98258624
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)I
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)I
• InChI: InChI=1S/C11H11BINO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
• InChIKey: GEXCTPQCJMYLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(3-Iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 3-Iodophenylboronic acid MIDA ester; 2-(3-碘苯基)-6-甲基-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 3-碘苯硼酸 MIDA 酯

Database IDs

• CAS Number: 1287221-37-7
• MDL Number: MFCD11215225
• PubChem SID: 162235275
• PubChem CID: 71310558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.160317
• LogD (pH = 7.4): 3.1656318
• Log P: 3.1657
• Molar Refractivity: 69.1389 cm^3
• Polarizability: 29.082485 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-260 °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): C11H11BINO4

DETAILS

Sigma Aldrich - 698156

Packaging
1, 5 g in glass bottle