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| CAS No.: | 587-90-6 |
|---|---|
| Name: | 1,3-BIS(4-NITROPHENYL)UREA |
| Article Data: | 84 |
| Molecular Structure: | |
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| Formula: | C13H10N4O5 |
| Molecular Weight: | 302.246 |
| Synonyms: | Carbanilide,4,4'-dinitro- (6CI,7CI,8CI);1,3-Bis(4-nitrophenyl)urea;1,3-Di(4-nitrophenyl)urea;4,4'-Dinitrocarbanilide;4,4'-Dinitrodiphenylurea;DNC;N,N'-Bis(4-nitrophenyl)urea;N,N'-Bis(p-nitrophenyl)urea;N,N'-Di(p-nitrophenyl)urea;NSC 101086; |
| EINECS: | 209-607-7 |
| Density: | 1.561 g/cm3 |
| Melting Point: | >300 °C(lit.) |
| Boiling Point: | 414.8 °C at 760 mmHg |
| Flash Point: | 204.7 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 132.77000 |
| LogP: | 4.33940 |
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Specification
This chemical is called Urea,N,N'-bis(4-nitrophenyl)-, and it can also be named as 4,4'-Dinitrocarbanilide. With the molecular formula of C13H10N4O5, its molecular weight is 302.24. The CAS registry number of this chemical is 587-90-6. Additionally, its product category is Miscellaneous Biochemicals.
Other characteristics of the Urea,N,N'-bis(4-nitrophenyl)- can be summarised as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 436.32; (6)ACD/BCF (pH 7.4): 436.32; (7)ACD/KOC (pH 5.5): 2698.85; (8)ACD/KOC (pH 7.4): 2698.83; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 115.19 Å2; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 78.16 cm3; (15)Molar Volume: 193.5 cm3; (16)Polarizability: 30.98×10-24cm3; (17)Surface Tension: 78.6 dyne/cm; (18)Density: 1.561 g/cm3; (19)Flash Point: 204.7 °C; (20)Enthalpy of Vaporization: 66.78 kJ/mol; (21)Boiling Point: 414.8 °C at 760 mmHg; (22)Vapour Pressure: 4.32E-07 mmHg at 25°C.
Production method of this chemical: The Urea,N,N'-bis(4-nitrophenyl)- could be obtained by the reactant of 1,3-bis-(4-nitro-phenyl)-thiourea. This reaction needs the reagent of potassium superoxide, and the solvent of dimethylsulfoxide. The yield is 95 %. In addition, this reaction should be taken for 3 hours at the ambient temperature.
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Uses of this chemical: The C13H9N5O6 could be obtained by the reactant of Urea,N,N'-bis(4-nitrophenyl)-. This reaction needs the reagent of dinitrogen tetroxide, and the solvent of dimethylformamide. The yield is 91 %. This reaction should be taken for 2 hours at the temperature of 0 °C.
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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 when 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(Nc1ccc(cc1)[N+]([O-])=O)Nc2ccc([N+]([O-])=O)cc2
2.InChI: InChI=1/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
3.InChIKey: JEZZOKXIXNSKQD-UHFFFAOYAI