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| CAS No.: | 1251-85-0 |
|---|---|
| Name: | DIANTIPYRYLMETHANE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C23H24N4O2 |
| Molecular Weight: | 388.469 |
| Synonyms: | Antipyrine,4,4'-methylenedi- (6CI,8CI);4,4'-Diantipyrylmethane;Bisantipyrylmethane;Diantipyrinylmethane;NSC 60670;4,4'-methanediylbis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one);Trichachnine; |
| EINECS: | 215-009-7 |
| Density: | 1.232 g/cm3 |
| Melting Point: | 156 °C (dec.)(lit.) |
| Boiling Point: | 515.177 °C at 760 mmHg |
| Flash Point: | 212.494 °C |
| Solubility: | 439mg/L(20 oC) |
| Appearance: | white crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 53.86000 |
| LogP: | 2.87300 |
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Specification
The 3H-Pyrazol-3-one,4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-, with the CAS registry number 1251-85-0 and EINECS registry number 215-009-7, has the systematic name of 4,4'-methanediylbis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one). It is a kind of white crystalline powder, and the molecular formula of the chemical is C23H24N4O2. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes. And it is always used as the reagent which determines the sensitivity of titanium and iron.
Physical properties about 3H-Pyrazol-3-one,4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl- are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.58; (6)ACD/BCF (pH 7.4): 2.58; (7)ACD/KOC (pH 5.5): 68.58; (8)ACD/KOC (pH 7.4): 68.58; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.1 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 111.8 cm3; (15)Molar Volume: 315.1 cm3; (16)Polarizability: 44.32×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.232 g/cm3; (19)Flash Point: 212.5 °C; (20)Enthalpy of Vaporization: 78.7 kJ/mol; (21)Boiling Point: 515.2 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C/2N(c1ccccc1)N(\C(=C\2CC=4C(=O)N(c3ccccc3)N(C=4C)C)C)C
2. InChI: InChI=1/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
3. InChIKey: QATHNKNPUVVKHK-UHFFFAOYAZ
4. Std. InChI: InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
5. Std. InChIKey: QATHNKNPUVVKHK-UHFFFAOYSA-N