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

• ChemBase ID: 142419
• Molecular Formular: C8H17BO3
• Molecular Mass: 172.02978
• Monoisotopic Mass: 172.1270748
• SMILES: B1(OC(CC(O1)(C)C)C)OCC
• Canonical SMILES: CCOB1OC(C)CC(O1)(C)C
• InChI: InChI=1S/C8H17BO3/c1-5-10-9-11-7(2)6-8(3,4)12-9/h7H,5-6H2,1-4H3
• InChIKey: JOHWACCNDCSHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 2-Ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane; 2-乙氧基-4,4,6-三甲基-1,3,2-二氧杂环戊硼烷

Database IDs

• CAS Number: 52386-21-7
• MDL Number: MFCD15143640
• PubChem SID: 162236649
• PubChem CID: 12516399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7963
• LogD (pH = 7.4): 2.7963
• Log P: 2.7963
• Molar Refractivity: 42.2615 cm^3
• Polarizability: 18.800825 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: 0.921 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: 10-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335
• GHS Precautionary statements: P261-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: 97%
• Empirical Formula (Hill Notation): C8H17BO3

DETAILS

Sigma Aldrich - 702870

Packaging
5, 25 mL in glass bottle