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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
- Article Data5
- CAS DataBase
- Density 1.497 g/cm3
- Solubility
- Melting Point
- Formula C8H12BrNO3
- Boiling Point 317.611 °C at 760 mmHg
- Molecular Weight 250.092
- Flash Point 145.886 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-(2-Bromopropanoyl)-4,4-dimethyl-2-oxazolidinone;
- PSA 46.61000
- LogP 1.46510
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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