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CAS No.: | 106578-18-1 |
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Name: | 3-(2-BROMO-ACETYL)-8-METHOXY-CHROMEN-2-ONE |
Molecular Structure: | |
Formula: | C12H9BrO4 |
Molecular Weight: | 297.105 |
Synonyms: | 2H-1-Benzopyran-2-one,3-(bromoacetyl)-8-methoxy- (9CI);3-(2-Bromoacetyl)-8-methoxycoumarin;3-(Bromoacetyl)-8-methoxy-2H-1-benzopyran-2-one;3-(Bromoacetyl)-8-methoxycoumarin; |
Density: | 1.618 g/cm3 |
Boiling Point: | 472.1°Cat760mmHg |
Flash Point: | 239.3°C |
PSA: | 56.51000 |
LogP: | 2.37920 |
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This chemical is called 2H-1-Benzopyran-2-one, 3-(2-bromoacetyl)-8-methoxy-, and its systematic name is 3-(bromoacetyl)-8-methoxy-2H-chromen-2-one. With the molecular formula of C12H9BrO4, its molecular weight is 297.101460 . The CAS registry number of this chemical is 106578-18-1.
Other characteristics of the 2H-1-Benzopyran-2-one, 3-(2-bromoacetyl)-8-methoxy- can be summarised as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.607; (8)Molar Refractivity: 63.37 cm3; (9)Molar Volume: 183.5 cm3; (10)Polarizability: 25.12×10-24cm3; (11)Surface Tension: 54.5 dyne/cm; (12)Density: 1.618 g/cm3; (13)Flash Point: 239.3 °C; (14)Enthalpy of Vaporization: 73.49 kJ/mol; (15)Boiling Point: 472.1 °C at 760 mmHg; (16)Vapour Pressure: 4.42E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: BrCC(=O)C\1=C\c2c(OC/1=O)c(OC)ccc2
2.InChI: InChI=1/C12H9BrO4/c1-16-10-4-2-3-7-5-8(9(14)6-13)12(15)17-11(7)10/h2-5H,6H2,1H3
3.InChIKey: ZMHJVUAVKFWASF-UHFFFAOYAG