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34817-42-0

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Basic Information
CAS No.: 34817-42-0
Name: 5-BROMO-2.2.5-TRIMETHYL-1.3-DIOXANE-4.6-DIONE
Article Data: 3
Molecular Structure:
Molecular Structure of 34817-42-0 (5-BROMO-2.2.5-TRIMETHYL-1.3-DIOXANE-4.6-DIONE)
Formula: C7H9BrO4
Molecular Weight: 237.05
Synonyms: Cyclicisopropylidene bromomethylmalonate;Trost;
EINECS: 252-227-1
Density: 1.552 g/cm3
Boiling Point: 364.6 °C at 760 mmHg
Flash Point: 174.3 °C
PSA: 52.60000
LogP: 0.97610
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Specification

The 1, 3-Dioxane-4, 6-dione, 5-bromo-2, 2, 5-trimethyl-, with the CAS registry number of 34817-42-0, is also known as Cyclicisopropylidene bromomethylmalonate. Its EINECS registry number is 252-227-1. This chemical's molecular formula is C7H9BrO4 and molecular weight is 237.048. What's more, its IUPAC name is 5-Bromo-2, 2, 5-trimethyl-1, 3-dioxane-4, 6-dione.

Physical properties about 1, 3-Dioxane-4, 6-dione, 5-bromo-2, 2, 5-trimethyl- are: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.06; (8)ACD/KOC (pH 7.4): 21.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 43.63 cm3; (15)Molar Volume: 152.7 cm3; (16)Polarizability: 17.3×10-24 cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.552 g/cm3; (19)Flash Point: 174.3 °C; (20)Enthalpy of Vaporization: 61.08 kJ/mol; (21)Boiling Point: 364.6 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(OC(=O)C1(Br)C)(C)C
(2) InChI: InChI=1/C7H9BrO4/c1-6(2)11-4(9)7(3,8)5(10)12-6/h1-3H3
(3) InChIKey: XCOQDRFRYIKEMS-UHFFFAOYAE