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111934-94-2

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Basic Information
CAS No.: 111934-94-2
Name: 1,3-Dioxane, 5-(bromomethyl)-2,2-dimethyl-
Molecular Structure:
Molecular Structure of 111934-94-2 (1,3-Dioxane, 5-(bromomethyl)-2,2-dimethyl-)
Formula: C7H13BrO2
Molecular Weight: 209.083
Synonyms: 1,3-Dioxane, 2-(bromomethyl)-5,5-dimethyl-;
Density: 1.297 g/cm3
Boiling Point: 217.3 °C at 760 mmHg
Flash Point: 87.4 °C
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Specification

The 1,3-Dioxane, 5-(bromomethyl)-2,2-dimethyl-, with the CAS registry number 111934-94-2, is also known as 1,3-Dioxane, 2-(bromomethyl)-5,5-dimethyl-. This chemical's molecular formula is C7H13BrO2 and molecular weight is 209.0809. What's more, its systematic name is 2-(Bromomethyl)-5,5-dimethyl-1,3-dioxane.

Physical properties about 1,3-Dioxane, 5-(bromomethyl)-2,2-dimethyl- are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.65; (6)ACD/BCF (pH 7.4): 9.65; (7)ACD/KOC (pH 5.5): 176.37; (8)ACD/KOC (pH 7.4): 176.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 43.4 cm3; (15)Molar Volume: 161.2 cm3; (16)Polarizability: 17.2×10-24 cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 87.4 °C; (20)Enthalpy of Vaporization: 43.52 kJ/mol; (21)Boiling Point: 217.3 °C at 760 mmHg; (22)Vapour Pressure: 0.197 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC1(C)COC(CBr)OC1
(2) InChI: InChI=1/C7H13BrO2/c1-7(2)4-9-6(3-8)10-5-7/h6H,3-5H2,1-2H3
(3) InChIKey: OMOOHAUFAJZFJR-UHFFFAOYAS