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51799-96-3

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Basic Information
CAS No.: 51799-96-3
Name: 5-Bromo-3-methyl-2(5H)-furanone
Molecular Structure:
Molecular Structure of 51799-96-3 (5-Bromo-3-methyl-2(5H)-furanone)
Formula: C5H5BrO2
Molecular Weight: 177.00
Synonyms: 2(5H)-Furanone, 5-bromo-3-methyl-;5-Bromo-3-methylfuran-2(5H)-one;5-Bromo-3-methyl-2-butenolide;4-Bromo-2-methyl-2-buten-4-olide;
Boiling Point: 259.514 °C at 760 mmHg
Flash Point: 110.751 °C
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Specification

5-Bromo-3-methyl-2(5H)-furanone is an organic compound with the formula C5H5BrO2, and its systematic name is the same with the product name. With the CAS registry number 51799-96-3, it is also named as 2(5H)-Furanone, 5-bromo-3-methyl-. In addition, the molecular weight is 177.00.

Physical properties of 5-Bromo-3-methyl-2(5H)-furanone are: (1)ACD/LogP: 0.151; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 28.77; (8)ACD/KOC (pH 7.4): 28.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0 ; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 32.277 cm3; (15)Molar Volume: 101.896 cm3; (16)Polarizability: 12.795×10-24cm3; (17)Surface Tension: 42.92 dyne/cm; (18)Density: 1.737 g/cm3; (19)Flash Point: 110.751 °C; (20)Enthalpy of Vaporization: 49.716 kJ/mol; (21)Boiling Point: 259.514 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC/1OC(=O)\C(=C\1)C
(2)Std. InChI: InChI=1S/C5H5BrO2/c1-3-2-4(6)8-5(3)7/h2,4H,1H3
(3)Std. InChIKey: FKOULKPQMBAJDG-UHFFFAOYSA-N