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3-(2-Bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one

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Name

3-(2-Bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one

EINECS 430-820-8
CAS No. 114341-88-7 Density 1.497 g/cm3
PSA 46.61000 LogP 1.46510
Solubility N/A Melting Point N/A
Formula C8H12BrNO3 Boiling Point 317.611 °C at 760 mmHg
Molecular Weight 250.092 Flash Point 145.886 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 114341-88-7 (3-(2-BROMOPROPANOYL)-4,4-DIMETHYL-1,3-OXAZOLIDIN-2-ONE) Hazard Symbols N/A
Synonyms

3-(2-Bromopropanoyl)-4,4-dimethyl-2-oxazolidinone;

Article Data 5

3-(2-Bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one Specification

This product is an organic compound with the formula C8H12BrNO3. The systematic name of this chemical is 3-(2-bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one. With the CAS registry number 114341-88-7, it is also named as 2-Oxazolidinone, 3-(2-bromo-1-oxopropyl)-4,4-dimethyl-.

The other characteristics of 3-(2-Bromopropanoyl)-4,4-dimethyl-1,3-oxazolidin-2-one can be summarized as: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42; (8)ACD/KOC (pH 7.4): 42; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 49.987 cm3; (15)Molar Volume: 167.049 cm3; (16)Polarizability: 19.817×10-24 cm3; (17)Surface Tension: 41.866 dyne/cm; (18)Density: 1.497 g/cm3; (19)Flash Point: 145.886 °C; (20)Enthalpy of Vaporization: 55.904 kJ/mol; (21)Boiling Point: 317.611 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(N1C(=O)OCC1(C)C)C(Br)C
2. InChI:InChI=1/C8H12BrNO3/c1-5(9)6(11)10-7(12)13-4-8(10,2)3/h5H,4H2,1-3H3
3. InChIKey:MCVHDVANTPAEAA-UHFFFAOYAM
4. Std. InChI:InChI=1S/C8H12BrNO3/c1-5(9)6(11)10-7(12)13-4-8(10,2)3/h5H,4H2,1-3H3
5. Std. InChIKey:MCVHDVANTPAEAA-UHFFFAOYSA-N

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