2-ethenyl-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 140145
• Molecular Formular: C8H15BO2
• Molecular Mass: 154.0145
• Monoisotopic Mass: 154.11651012
• SMILES: B1(OC(CC(O1)(C)C)C)C=C
• Canonical SMILES: C=CB1OC(C)CC(O1)(C)C
• InChI: InChI=1S/C8H15BO2/c1-5-9-10-7(2)6-8(3,4)11-9/h5,7H,1,6H2,2-4H3
• InChIKey: LFOAVJXWGLVDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-ethenyl-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: Vinylboronsäure-2-methyl-2,4-pentandiolester; 4,4,6-Trimethyl-2-vinyl-1,3,2-dioxaborinane; Vinylboronic acid 2-methyl-2,4-pentanediol ester; 4,4,6-TRIMETHYL-2-VINYL-1,3,2-DIOXABORINANE; 乙烯基硼酸 2-甲基-2,4-戊二醇酯; 4,4,6-三甲基-2-乙烯基-1,3,2-二氧杂硼烷

Database IDs

• CAS Number: 4627-10-5
• EC Number: 225-039-2
• MDL Number: MFCD00066915
• PubChem SID: 162234389; 24885169
• PubChem CID: 107310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7932
• LogD (pH = 7.4): 2.7932
• Log P: 2.7932
• Molar Refractivity: 39.9483 cm^3
• Polarizability: 17.865597 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C
• Density: 0.893 g/mL at 25 °C
• Refractive Index: n20/D 1.429

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-43
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317
• GHS Precautionary statements: P280
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Contains: phenothiazine as stabilizer
• Empirical Formula (Hill Notation): C8H15BO2

DETAILS

Sigma Aldrich - 673641

Other Notes
Purity excludes stabilizer
Stabilized with up to 1 wt% of Phenothiazine
Packaging
1, 10 g in glass bottle