4,4,5,5-tetramethyl-2-[(1E)-prop-1-en-1-yl]-1,3,2-dioxaborolane

• ChemBase ID: 144254
• Molecular Formular: C9H17BO2
• Molecular Mass: 168.04108
• Monoisotopic Mass: 168.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C
• Canonical SMILES: C/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H17BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6-7H,1-5H3/b7-6+
• InChIKey: COPMASWDWLENMV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(1E)-prop-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(1E)-prop-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: trans-1-Propeneboronic acid pinacol ester; trans-2-(1-Propen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Propenylboronic acid pinacol ester

Database IDs

• CAS Number: 83947-58-4
• MDL Number: MFCD15143598
• PubChem SID: 162238470
• PubChem CID: 11344214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1705
• LogD (pH = 7.4): 3.1705
• Log P: 3.1705
• Molar Refractivity: 45.3946 cm^3
• Polarizability: 19.709911 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 127.4 °F; 53 °C
• Density: 0.881 g/mL at 25 °C
• Refractive Index: n20/D 1.433

Safety Information

• German water hazard class: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H17BO2

DETAILS

Sigma Aldrich - 735558

Packaging
1 g in glass bottle