trimethyl-1,3,5,2,4,6-trioxatriborinane

• ChemBase ID: 151244
• Molecular Formular: C3H9B3O3
• Molecular Mass: 125.53476
• Monoisotopic Mass: 126.08308535
• SMILES: B1(OB(OB(O1)C)C)C
• Canonical SMILES: CB1OB(C)OB(O1)C
• InChI: InChI=1S/C3H9B3O3/c1-4-7-5(2)9-6(3)8-4/h1-3H3
• InChIKey: GBBSAMQTQCPOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1,3,5,2,4,6-trioxatriborinane
• IUPAC Traditional name: trimethyl-1,3,5,2,4,6-trioxatriborinane
• Synonyms: Trimethylboroxine; 三甲基硼氧六环

Database IDs

• CAS Number: 823-96-1
• MDL Number: MFCD00013354
• Beilstein Number: 1757008
• PubChem SID: 24859217; 162245400
• PubChem CID: 574072

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.020100001
• LogD (pH = 7.4): 0.0201
• Log P: 0.0201
• Molar Refractivity: 57.1818 cm^3
• Polarizability: 12.309409 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38 °C(lit.)
• Boiling Point: 78-80 °C(lit.)
• Flash Point: 15.8 °F; -9 °C
• Density: 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.362(lit.)

Safety Information

• Storage Warning: Moisture Sensitive & Hygroscopic
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-19-34-37; 11-34
• Safety Statements: 9-16-20-23-26-33-36/37/39-45-60; 9-16-26-33-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314; H225-H314-H351-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: ≥98.5% (GC); 50% w/w soln. in THF; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C3H9B3O3

DETAILS

Sigma Aldrich - 323136

Application
Derivatizing agent for GLC analysis.
Used in a diverse array of areas, including as a polymerization additive. Also used in the preparation of CBS catalysts for asymmetric reductions.
Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 92334

Other Notes
Reagent for the protection of diols giving highly volatile products1; Prep. of methyl-oxazaborolidines2