4,4,6-trimethyl-2-(propan-2-yloxy)-1,3,2-dioxaborinane

• ChemBase ID: 144567
• Molecular Formular: C9H19BO3
• Molecular Mass: 186.05636
• Monoisotopic Mass: 186.14272487
• SMILES: B1(OC(CC(O1)(C)C)C)OC(C)C
• Canonical SMILES: CC(OB1OC(C)CC(O1)(C)C)C
• InChI: InChI=1S/C9H19BO3/c1-7(2)11-10-12-8(3)6-9(4,5)13-10/h7-8H,6H2,1-5H3
• InChIKey: AHCZPHINTQYKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(propan-2-yloxy)-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-isopropoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 2-Isopropoxy-4,4,6-trimethyl-1,3,2-dioxaborinane; 2-异丙氧基-4,4,6-三甲基-1,3,2-二氧杂环戊硼烷

Database IDs

• CAS Number: 61676-61-7
• MDL Number: MFCD15143641
• PubChem SID: 162238779
• PubChem CID: 12493145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2094
• LogD (pH = 7.4): 3.2094
• Log P: 3.2094
• Molar Refractivity: 46.6803 cm^3
• Polarizability: 20.639704 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 0.919 g/mL at 25 °C

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

• Purity: 99%
• Empirical Formula (Hill Notation): C9H19BO3

DETAILS

Sigma Aldrich - 702889

Packaging
5 mL in glass bottle