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CAS No.: | 499770-95-5 |
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Name: | 7-BROMO-4H-1,3-BENZODIOXINE |
Molecular Structure: | |
Formula: | C8H7BrO2 |
Molecular Weight: | 215.04 |
Synonyms: | 7-BROMO-4H-1,3-BENZODIOXINE;7-Bromo-4H-1,3-benzodioxine 95% |
Density: | 1.598 g/cm3 |
Melting Point: | 49 °C |
Boiling Point: | 284.9 °C at 760 mmHg |
Flash Point: | 137.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 18.46000 |
LogP: | 2.31560 |
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The 4H-1,3-Benzodioxin,7-bromo- is an organic compound with the formula C8H7BrO2. The systematic name of this chemical is 7-bromo-4H-1,3-benzodioxine. With the CAS registry number 499770-95-5, it is also named as 7-bromo-2H,4H-benzo[e]1,3-dioxin.
Physical properties about 4H-1,3-Benzodioxin,7-bromo- are: (1)ACD/LogP: 2.22; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 2.22; (4)ACD/BCF (pH 5.5): 28.81; (5)ACD/BCF (pH 7.4): 28.81; (6)ACD/KOC (pH 5.5): 385.75; (7)ACD/KOC (pH 7.4): 385.75; (8)#H bond acceptors: 2; (9)Polar Surface Area: 18.46 Å2; (10)Index of Refraction: 1.579; (11)Molar Refractivity: 44.71 cm3; (12)Molar Volume: 134.5 cm3; (13)Polarizability: 17.72×10-24cm3; (14)Surface Tension: 47.4 dyne/cm; (15)Density: 1.598 g/cm3; (16)Flash Point: 137.1 °C; (17)Enthalpy of Vaporization: 50.29 kJ/mol; (18)Boiling Point: 284.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00497 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1c(OCOC1)c2
(2)InChI: InChI=1/C8H7BrO2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3H,4-5H2
(3)InChIKey: QUGBTFFUNSJJFL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H7BrO2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3H,4-5H2
(5)Std. InChIKey: QUGBTFFUNSJJFL-UHFFFAOYSA-N