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

• ChemBase ID: 143017
• Molecular Formular: C7H15BO3
• Molecular Mass: 158.0032
• Monoisotopic Mass: 158.11142474
• SMILES: B1(OC(CC(O1)(C)C)C)OC
• Canonical SMILES: COB1OC(C)CC(O1)(C)C
• InChI: InChI=1S/C7H15BO3/c1-6-5-7(2,3)11-8(9-4)10-6/h6H,5H2,1-4H3
• InChIKey: KASTZDSYCGXZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 2-Methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane; 2-甲氧基-4,4,6-三甲基-1,3,2-二氧杂硼烷

Database IDs

• CAS Number: 3208-69-3
• MDL Number: MFCD15143639
• PubChem SID: 162237241
• PubChem CID: 15312439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4538
• LogD (pH = 7.4): 2.4538
• Log P: 2.4538
• Molar Refractivity: 37.5129 cm^3
• Polarizability: 16.963465 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 116.6 °F; 47 °C
• Density: 0.963 g/mL at 25 °C
• Refractive Index: n20/D 1.414

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Empirical Formula (Hill Notation): C7H15BO3

DETAILS

Sigma Aldrich - 702862

Packaging
25, 100 mL in glass bottle