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| CAS No.: | 52190-28-0 |
|---|---|
| Name: | 1-(Benzo[d][1,3]dioxol-5-yl)-2-bromopropan-1-one |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H9BrO3 |
| Molecular Weight: | 257.084 |
| Synonyms: | 1-(1,3-Benzodioxol-5-yl)-2-bromopropan-1-one; |
| Density: | 1.585 g/cm3 |
| Boiling Point: | 345.673 °C at 760 mmHg |
| Flash Point: | 162.857 °C |
| PSA: | 35.53000 |
| LogP: | 2.38140 |
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Specification
The 1-(Benzo[d][1, 3]dioxol-5-yl)-2-bromopropan-1-one, with the CAS registry number 52190-28-0, is also known as 2-Bromo-3', 4'-(methylenedioxy)propiophenone. This chemical's molecular formula is C10H9BrO3 and molecular weight is 257.08. What's more, its systematic name is 1-(1, 3-Benzodioxol-5-yl)-2-bromopropan-1-one.
Physical properties about 1-(Benzo[d][1, 3]dioxol-5-yl)-2-bromopropan-1-one are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 61; (6)ACD/BCF (pH 7.4): 61; (7)ACD/KOC (pH 5.5): 658; (8)ACD/KOC (pH 7.4): 658; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 54.766 cm3; (15)Molar Volume: 162.207 cm3; (16)Polarizability: 21.711×10-24 cm3; (17)Surface Tension: 52.74 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 162.857 °C; (20)Enthalpy of Vaporization: 58.977 kJ/mol; (21)Boiling Point: 345.673 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C(=O)c1ccc2OCOc2c1)C
(2) InChI: InChI=1S/C10H9BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3
(3) InChIKey: NTPQGLLTGPTOAA-UHFFFAOYSA-N
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