4,4,5,5-tetramethyl-2-(propan-2-yl)-1,3,2-dioxaborolane

• ChemBase ID: 71329
• Molecular Formular: C9H19BO2
• Molecular Mass: 170.05696
• Monoisotopic Mass: 170.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)C(C)C
• Canonical SMILES: CC(B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C9H19BO2/c1-7(2)10-11-8(3,4)9(5,6)12-10/h7H,1-6H3
• InChIKey: MECCSFDHAVAAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(propan-2-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-isopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Isopropylboronic acid pinacol ester; 2-Isopropyl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane; 2-(Methylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Isopropylboronic acid pinacol ester; 2-ISOPROPYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 76347-13-2
• MDL Number: MFCD05663856
• PubChem SID: 162036919
• PubChem CID: 12727711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3335
• LogD (pH = 7.4): 3.3335
• Log P: 3.3335
• Molar Refractivity: 44.7239 cm^3
• Polarizability: 19.948402 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115/60mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%