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| CAS No.: | 6942-36-5 |
|---|---|
| Name: | Methyl 2-bromo-5-nitrobenzoate |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H6BrNO4 |
| Molecular Weight: | 260.044 |
| Synonyms: | 2-(Methoxycarbonyl)-4-nitro-1-bromobenzene;2-Bromo-5-nitrobenzoic acid methyl ester;Methyl 2-bromo-5-nitrobenzoate;Methyl 5-nitro-2-bromobenzoate;NSC 57462; |
| EINECS: | -0 |
| Density: | 1.673 g/cm3 |
| Melting Point: | 79-81 °C(lit.) |
| Boiling Point: | 326.7 °C at 760 mmHg |
| Flash Point: | 151.4 °C |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 72.12000 |
| LogP: | 2.66710 |
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Specification
This chemical is called Methyl 2-bromo-5-nitrobenzoate, and its CAS registry number is 6942-36-5. With the molecular formula of C8H6BrNO4, its product categories are Aromatic Esters; Acids & Esters; Bromine Compounds; Nitro Compounds; C8 to C9; Carbonyl Compounds.
Other characteristics of the Methyl 2-bromo-5-nitrobenzoate can be summarised as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 72.12 Å2; (7)Index of Refraction: 1.587; (8)Molar Refractivity: 52.26 cm3; (9)Molar Volume: 155.3 cm3; (10)Polarizability: 20.71×10-24cm3; (11)Surface Tension: 52.4 dyne/cm; (12)Density: 1.673 g/cm3; (13)Flash Point: 151.4 °C; (14)Enthalpy of Vaporization: 56.9 kJ/mol; (15)Boiling Point: 326.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000212 mmHg at 25°C.
Production method of this chemical: The could be obtained by the reactants of 2-bromo-5-nitro-benzoic acid and methanol. This reaction needs the reagent of HCl.
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Uses of this chemical: The could react with , and obtain the . This reaction needs the reagent of t-BuLi, ZnCl2, and the catalyst of Pd(dba)2, dppf. The yield is 73 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1cc(ccc1Br)[N+]([O-])=O
2.InChI: InChI=1/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
3.InChIKey: VSEYYEKRZNRECT-UHFFFAOYAN