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| CAS No.: | 607-99-8 |
|---|---|
| Name: | 2,4,6-TRIBROMOANISOLE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C7H5Br3O |
| Molecular Weight: | 344.828 |
| Synonyms: | Anisole,2,4,6-tribromo- (6CI,7CI,8CI);1,3,5-Tribromo-2-methoxybenzene;1-Methoxy-2,4,6-tribromobenzene;2,4,6-Tribromoanisole;Methyl2,4,6-tribromophenyl ether;NSC 2218; |
| Density: | 2.128 g/cm3 |
| Melting Point: | 84-88 °C(lit.) |
| Boiling Point: | 298 °C at 760 mmHg |
| Flash Point: | 121.5 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 9.23000 |
| LogP: | 3.98270 |
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Specification
The Benzene,1,3,5-tribromo-2-methoxy-, with CAS registry number 607-99-8, has the systematic name of 1,3,5-tribromo-2-methoxy-benzene. Besides this, it is also called benzene, 1,3,5-tribromo-2-methoxy-. And the chemical formula of this chemical is C7H5Br3O.
Physical properties of Benzene,1,3,5-tribromo-2-methoxy-: (1)ACD/LogP: 4.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: Å2; (9)Index of Refraction: 1.607; (10)Molar Refractivity: 56 cm3; (11)Molar Volume: 161.9 cm3; (12)Polarizability: 22.2×10-24cm3; (13)Surface Tension: 43.2 dyne/cm; (14)Enthalpy of Vaporization: 51.64 kJ/mol; (15)Vapour Pressure: 0.00231 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4,6-tribromo-phenol and iodomethane. This reaction will need reagent NaH and solvent hexamethylphosphoric acid triamide. The reaction time is 1 hour(s). The yield is about 58.5%.
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You can still convert the following datas into molecular structure:
(1)SMILES: COc1c(Br)cc(Br)cc1Br
(2)InChI: InChI=1/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
(3)InChIKey: YXTRCOAFNXQTKL-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
(5)Std. InChIKey: YXTRCOAFNXQTKL-UHFFFAOYSA-N