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

• ChemBase ID: 144255
• 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-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83947-59-5
• MDL Number: MFCD18910701
• PubChem SID: 162238471
• PubChem CID: 12543898

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: 109.4 °F; 43 °C
• Density: 0.897 g/mL at 25 °C
• Refractive Index: n20/D 1.435

Safety Information

• German water hazard class: 3
• Risk Statements: 10

Product Information

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