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| CAS No.: | 52132-61-3 |
|---|---|
| Name: | 3,5-DINITRO-4-HYDROXYBENZALDEHYDE |
| Molecular Structure: | |
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| Formula: | C7H4N2O6 |
| Molecular Weight: | 212.119 |
| Synonyms: | 4-HYDROXY-3,5-DINITROBENZALDEHYDE;3,5-DINITRO-4-HYDROXYBENZALDEHYDE;Benzaldehyde, 4-hydroxy-3,5-dinitro-;4-HYDROXY-3,5-DINITROBENZALDEHYDE 97%;3,5-DINITRO-4-HYDROXYBENZALDEHYDE 97%;Einecs 257-684-0 |
| EINECS: | 257-684-0 |
| Density: | 1.721 g/cm3 |
| Boiling Point: | 280 °C at 760 mmHg |
| Flash Point: | 122.3 °C |
| PSA: | 128.94000 |
| LogP: | 2.06750 |
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- Total:17 Page 1 of 1 1
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Specification
The Benzaldehyde, 4-hydroxy-3,5-dinitro- is an organic compound with the formula C7H4N2O6. The IUPAC name of this chemical is 4-Hydroxy-3,5-dinitrobenzaldehyde. Its CAS registry number is 52132-61-3. In addition, the molecular weight is 212.12. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted). Its EINECS registry number is 257-684-0.
Physical properties about Benzaldehyde, 4-hydroxy-3,5-dinitro- are: (1)ACD/LogP: 2.54; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 117.94 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 47.97 cm3; (15)Molar Volume: 123.2 cm3; (16)Polarizability: 19.02×10-24 cm3; (17)Surface Tension: 88.8 dyne/cm; (18)Density: 1.721 g/cm3; (19)Flash Point: 122.3 °C; (20)Enthalpy of Vaporization: 53.95 kJ/mol; (21)Boiling Point: 280 °C at 760 mmHg; (22)Vapour Pressure: 0.00229 mmHg at 25 °C.
Uses of Benzaldehyde, 4-hydroxy-3,5-dinitro-: it can be used to produce other chemicals. For example, it is used to produce 4-chloro-3,5-dinitro-benzaldehyde. The reaction occurs with reagent POCl3 and other condition of ambient temperature for 2 hours. The yield is 85%. The reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)C=O
(2) InChI: InChI=1/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H
(3) InChIKey: DFAVWLKOYKKDFX-UHFFFAOYAI