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

• ChemBase ID: 87354
• Molecular Formular: C11H19BO2
• Molecular Mass: 194.07836
• Monoisotopic Mass: 194.14781025
• SMILES: O1B(OC(C1(C)C)(C)C)/C=C/C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/C1CC1
• InChI: InChI=1S/C11H19BO2/c1-10(2)11(3,4)14-12(13-10)8-7-9-5-6-9/h7-9H,5-6H2,1-4H3
• InChIKey: FCWYPDPDAZGFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(E)-2-cyclopropylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-cyclopropylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(E)-2-cyclopropylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-Cyclopropylethene-1-boronic acid, pinacol ester; trans-2-Cyclopropylvinylboronic acid, pinacol ester; (E)-2-Cyclopropylethylene-1-boronic acid, pinacol ester; (E)-2-CYCLOPROPYLVINYLBORONIC ACID PINACOL ESTER; (E)-2-Cyclopropylvinylboronic acid pinacol ester; (trans)-2-Cyclopropylvinylboronic acid pinacol ester; (E)-2-环丙基乙烯基硼酸频哪醇酯; (反式)-2-环丙基乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 849061-99-0
• MDL Number: MFCD07369776
• PubChem SID: 24884004; 162074460
• PubChem CID: 16217940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3933
• LogD (pH = 7.4): 3.3933
• Log P: 3.3933
• Molar Refractivity: 52.742 cm^3
• Polarizability: 22.664814 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-95 °C/3-4 mmHg(lit.); 90-95°C/3mm
• Flash Point: 199.4 °F; 93 °C; 93°C
• Density: 0.937; 0.937 g/mL at 25 °C(lit.)
• Refractive Index: 1.466; n20/D 1.466(lit.)

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C11H19BO2

DETAILS

Sigma Aldrich - 653942

Packaging
1, 5 g in glass bottle