4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane

• ChemBase ID: 296613
• Molecular Formular: C9H19BO2
• Molecular Mass: 170.05696
• Monoisotopic Mass: 170.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCC
• Canonical SMILES: CCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H19BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6-7H2,1-5H3
• InChIKey: BTSWCGATJFXUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-n-propyl-1,3,2-dioxaborolane; 1-Propylboronic acid pinacol ester; 1-丙硼酸频哪醇酯

Database IDs

• CAS Number: 67562-19-0
• MDL Number: MFCD12546187
• PubChem SID: 180682144
• PubChem CID: 10103569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0352
• LogD (pH = 7.4): 3.0352
• Log P: 3.0352
• Molar Refractivity: 45.2201 cm^3
• Polarizability: 19.948402 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-168°C
• Flash Point: 47°C(117°F)
• Refractive Index: 1.4140

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%