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| CAS No.: | 1469-74-5 |
|---|---|
| Name: | 3,4'-DINITROBENZOPHENONE |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C13H8N2O5 |
| Molecular Weight: | 272.217 |
| Synonyms: | Benzophenone,3,4'-dinitro- (7CI,8CI);3,4'-Dinitrobenzophenone;m,p'-Dinitrobenzophenone; |
| Density: | 1.423 g/cm3 |
| Melting Point: | 173 °C |
| Boiling Point: | 471.393 °C at 760 mmHg |
| Flash Point: | 237.636 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 108.71000 |
| LogP: | 3.78040 |
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- Total:27 Page 1 of 1 1
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Specification
The systematic name of 3,4'-Dinitrobenzophenone is (3-Nitrophenyl)(4-nitrophenyl)methanone. With the CAS registry number 1469-74-5, it is also named as Methanone,(3-nitrophenyl)(4-nitrophenyl)-. In addition, its molecular formula is C13H8N2O5 and molecular weight is 272.21.
The other characteristics of 3,4'-Dinitrobenzophenone can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 91; (6)ACD/BCF (pH 7.4): 91; (7)ACD/KOC (pH 5.5): 880; (8)ACD/KOC (pH 7.4): 880; (9)H bond acceptors: 7; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 108.71 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 69.137 cm3; (15)Molar Volume: 191.232 cm3; (16)Polarizability: 27.408×10-24cm3; (17)Surface Tension: 62.588 dyne/cm; (18)Density: 1.423 g/cm3; (19)Flash Point: 237.636 °C; (20)Melting Point: 173 °C; (21)Enthalpy of Vaporization: 73.413 kJ/mol; (22)Boiling Point: 471.393 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 3,4'-Dinitrobenzophenone: this chemical can be prepared by 2-(4-Nitro-phenyl)-3-(3-nitro-phenyl)-oxirane.
This reaction needs I,I-Bis(trifluoroacetoxy)iodobenzene, CF3COOH and CH2Cl2 at ambient temperature. The reaction time is 24 hours. The yield is 63 %.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=N(=O)c1cc(ccc1)C(=O)c2ccc(cc2)N(=O)=O
(2)InChI:InChI=1/C13H8N2O5/c16-13(9-4-6-11(7-5-9)14(17)18)10-2-1-3-12(8-10)15(19)20/h1-8H
(3)InChIKey:ZEGCOKXUTZGBGN-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C13H8N2O5/c16-13(9-4-6-11(7-5-9)14(17)18)10-2-1-3-12(8-10)15(19)20/h1-8H
(5)Std. InChIKey:ZEGCOKXUTZGBGN-UHFFFAOYSA-N