2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141337
• Molecular Formular: C12H16BIO2
• Molecular Mass: 329.96971
• Monoisotopic Mass: 330.02880815
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)I
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)I
• InChI: InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
• InChIKey: ACCWXFPZHMACEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Iodophenylboronic acid pinacol ester; 4-Iodophenylboronic acid pinacol ester; 4-Iodobenzeneboronic acid pinacol ester; 2-(4-碘苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 4-碘苯硼酸频哪酯

Database IDs

• CAS Number: 73852-88-7
• MDL Number: MFCD09953499
• PubChem SID: 162235571
• PubChem CID: 11461654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.891
• LogD (pH = 7.4): 4.891
• Log P: 4.891
• Molar Refractivity: 69.0756 cm^3
• Polarizability: 29.045448 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C; 102-104°C

Safety Information

• Storage Warning: Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16BIO2

DETAILS

Sigma Aldrich - 699470

Packaging
1, 5 g in glass bottle