2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane

• ChemBase ID: 81906
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: O1C(OCC(C1)(C)C)(CCBr)C
• Canonical SMILES: BrCCC1(C)OCC(CO1)(C)C
• InChI: InChI=1S/C9H17BrO2/c1-8(2)6-11-9(3,4-5-10)12-7-8/h4-7H2,1-3H3
• InChIKey: HSWLDQSQVWEZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane
• IUPAC Traditional name: 2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane
• Synonyms: 2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane; 2-(2-Bromoethyl)-2,5,5-trimethyl-1,3-dioxane; 2-(2-溴乙基)-2,5,5-三甲基-1,3-二氧杂环己烷

Database IDs

• CAS Number: 87842-52-2
• MDL Number: MFCD00075491
• Beilstein Number: 4305359
• PubChem SID: 24849952; 162069025
• PubChem CID: 2777913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.631913
• LogD (pH = 7.4): 2.631913
• Log P: 2.631913
• Molar Refractivity: 52.2497 cm^3
• Polarizability: 20.725403 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73 °C/0.6 mmHg(lit.); 72-73°C/0.6mm
• Flash Point: 199.4 °F; 93 °C; 93.4°C
• Density: 1.26 g/mL at 25 °C(lit.); 1.260
• Refractive Index: 1.4700; n20/D 1.470(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (AT); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C9H17BrO2

DETAILS

Sigma Aldrich - 16175

Other Notes
Masked 2-bromoethyl methyl ketone forming a stable Grignard reagent1,2
Packaging
5 mL in glass bottle