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| Name |
3',5'-Dinitro-4'-(di-n-propylamino)acetophenone |
EINECS | N/A |
| CAS No. | 52129-71-2 | Density | 1.243g/cm3 |
| PSA | 111.95000 | LogP | 4.37840 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C14H19N3O5 | Boiling Point | 396.9 °C at 760 mmHg |
| Molecular Weight | 309.36 | Flash Point | 193.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-(Dipropylamino)-3,5-dinitroacetophenone;ACETOPHENONE, 3,5-DINITRO-4-(DI-n-PROPYLAMINO)-;Ethanone,1-[4-(dipropylamino)-3,5- dinitrophenyl]-;Ethanone, 1-(4-(dipropylamino)-3,5-dinitrophenyl)-;1-[4-(dipropylamino)-3,5-dinitro-phenyl]ethanone;3,5-Dinitro-4-(di-n-propylamino)acetophenone;Bulab;Buban 37; |
3',5'-Dinitro-4'-(di-n-propylamino)acetophenone Consensus Reports
3',5'-Dinitro-4'-(di-n-propylamino)acetophenone Specification
The 3',5'-Dinitro-4'-(di-n-propylamino)acetophenone, with CAS registry number 52129-71-2, has the systematic name of 1-[4-(dipropylamino)-3,5-dinitrophenyl]ethanone. What's more, its classification codes are Agricultural Chemical, Herbicide and Out-dated pesticide.
Physical properties of 3',5'-Dinitro-4'-(di-n-propylamino)acetophenone: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 563.73; (6)ACD/BCF (pH 7.4): 563.73; (7)ACD/KOC (pH 5.5): 3242.04; (8)ACD/KOC (pH 7.4): 3242.04; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 111.95 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 82.21 cm3; (15)Molar Volume: 248.6 cm3; (16)Polarizability: 32.59×10-24cm3; (17)Surface Tension: 51 dyne/cm; (18)Enthalpy of Vaporization: 64.73 kJ/mol; (19)Vapour Pressure: 1.65E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(=O)C
(2)InChI: InChI=1/C14H19N3O5/c1-4-6-15(7-5-2)14-12(16(19)20)8-11(10(3)18)9-13(14)17(21)22/h8-9H,4-7H2,1-3H3
(3)InChIKey: VAKVTKYOQPQPJM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C14H19N3O5/c1-4-6-15(7-5-2)14-12(16(19)20)8-11(10(3)18)9-13(14)17(21)22/h8-9H,4-7H2,1-3H3
(5)Std. InChIKey: VAKVTKYOQPQPJM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 750mg/kg (750mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C52, 1991 |
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