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| CAS No.: | 33696-00-3 |
|---|---|
| Name: | 4-Bromo-2-nitroanisole |
| Molecular Structure: | |
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| Formula: | C7H6BrNO3 |
| Molecular Weight: | 232.034 |
| Synonyms: | Anisole,4-bromo-2-nitro- (8CI);1-Bromo-3-nitro-4-methoxybenzene;3-Bromo-6-methoxynitrobenzene;4-Bromo-1-(methyloxy)-2-nitrobenzene;4-Bromo-1-methoxy-2-nitrobenzene;4-Bromo-2-nitroanisole; |
| EINECS: | 251-642-5 |
| Density: | 1.64 g/cm3 |
| Melting Point: | 87 °C |
| Boiling Point: | 303.3 °C at 760 mmHg |
| Flash Point: | 137.2 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 55.05000 |
| LogP: | 2.88910 |
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Specification
The Benzene,4-bromo-1-methoxy-2-nitro-, with the CAS registry number 33696-00-3, is also known as 3-Bromo-6-methoxynitrobenzene. It belongs to the product categories of Bromides; NitroCompounds; Aromatic Halides (substituted); Halides; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds; Nitro Compounds; Phenyls & Phenyl-Het. Its EINECS number is 251-642-5. This chemical's molecular formula is C7H6BrNO3 and formula weight is 232.0314. What's more, its IUPAC name is 4-bromo-1-methoxy-2-nitrobenzene.
Physical properties of Benzene,4-bromo-1-methoxy-2-nitro- are: (1)ACD/LogP: 2.57; (2)ACD/LogD (pH 5.5): 2.57; (3)ACD/LogD (pH 7.4): 2.57; (4)ACD/BCF (pH 5.5): 52.46; (5)ACD/BCF (pH 7.4): 52.46; (6)ACD/KOC (pH 5.5): 592.43; (7)ACD/KOC (pH 7.4): 592.43; (8)#H bond acceptors: 4; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 55.05 Å2; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 47.16 cm3; (14)Molar Volume: 141.4 cm3; (15)Surface Tension: 46.7 dyne/cm; (16)Density: 1.64 g/cm3; (17)Flash Point: 137.2 °C; (18)Enthalpy of Vaporization: 52.19 kJ/mol; (19)Boiling Point: 303.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00168 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-methoxy-2-nitro-benzene at the ambient temperature. This reaction will need reagent NBS, FSO3H and solvent acetonitrile with the reaction time of 46 hours. The yield is about 91%.
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Uses of Benzene,4-bromo-1-methoxy-2-nitro-: it can be used to produce 4-bromo-2-nitro-phenol, 4-chloro-2-nitro-phenol by heating. It will need reagent LiCl and solvent dimethylformamide with the reaction time of 4 hours. The yield is about 95%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C(C=C1)Br)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
(3)InChIKey: ORBHQHXVVMZIDP-UHFFFAOYSA-N