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| CAS No.: | 6284-92-0 |
|---|---|
| Name: | 3-HYDROXY-4-METHOXY-2-NITRO-BENZALDEHYDE |
| Molecular Structure: | |
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| Formula: | C8H7NO5 |
| Molecular Weight: | 197.147 |
| Synonyms: | 2-Nitro-3-hydroxy-4-methoxybenzaldehyde;3-Hydroxy-4-methoxy-2-nitrobenzaldehyde;NSC 5399; |
| Density: | 1.456 g/cm3 |
| Melting Point: | 147-148℃ |
| Boiling Point: | 343.1 °C at 760 mmHg |
| Flash Point: | 161.3 °C |
| PSA: | 92.35000 |
| LogP: | 1.64470 |
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Specification
The Benzaldehyde, 3-hydroxy-4-methoxy-2-nitro-, with the CAS registry number of 6284-92-0, is also known as NSC 5399. This chemical's molecular formula is C8H7NO5 and molecular weight is 197.14488. What's more, its IUPAC name is 3-Hydroxy-4-methoxy-2-nitrobenzaldehyde.
Physical properties about Benzaldehyde, 3-hydroxy-4-methoxy-2-nitro- are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 81.35 Å2; (7)Index of Refraction: 1.629; (8)Molar Refractivity: 48.11 cm3; (9)Molar Volume: 135.3 cm3; (10)Polarizability: 19.07×10-24 cm3; (11)Surface Tension: 61.7 dyne/cm; (12)Density: 1.456 g/cm3; (13)Flash Point: 161.3 °C; (14)Enthalpy of Vaporization: 61.01 kJ/mol; (15)Boiling Point: 343.1 °C at 760 mmHg; (16)Vapour Pressure: 3.63E-05 mmHg at 25°C.
Preparation: this chemical is prepared by 3-Hydroxy-4-methoxy-benzaldehyde. The reaction needs reagent Nitronium trifluoroborate. Meanwhile, it needs solvents CH2Cl2 and Nitromethane.The reaction time is 4 hours with reaction temperature of -40 °C. The yield is about 46%.
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Uses: it is used to produce other chemicals. For example, it can react with Acetic acid anhydride to give 3-Acetoxy-4-methoxy-2-nitrobenzaldehyde at heating. This reaction needs reagent sodium acetate. Other condition of this reaction is reaction time of 2.5 hours. The yield is about 87%.
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You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1c(ccc(OC)c1O)C=O
(2) InChI: InChI=1/C8H7NO5/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-4,11H,1H3
(3) InChIKey: SJAKQVOAWQEVJV-UHFFFAOYAA