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

• ChemBase ID: 140974
• Molecular Formular: C12H16BIO2
• Molecular Mass: 329.96971
• Monoisotopic Mass: 330.02880815
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)I
• Canonical SMILES: Ic1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3
• InChIKey: HSHFNMSHDHAHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 408492-28-4
• MDL Number: MFCD09953498
• PubChem SID: 162235210
• PubChem CID: 11313483

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: 29.045519 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-75 °C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 699462

Packaging
1, 5 g in glass bottle