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Cas Database |
| Name |
4H-1,2,4-Triazole,4-phenyl- |
EINECS | N/A |
| CAS No. | 16227-12-6 | Density | 1.16 g/cm3 |
| PSA | 30.71000 | LogP | 1.26730 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H7N3 | Boiling Point | 292.3 °C at 760 mmHg |
| Molecular Weight | 145.164 | Flash Point | 130.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Phenyl-1,3,4-triazole;4-Phenyl-1,2,4-triazole; |
Article Data | 15 |
4H-1,2,4-Triazole,4-phenyl- Specification
The 4H-1,2,4-Triazole,4-phenyl- is an organic compound with the formula C8H7N3. The IUPAC name of this chemical is 4-phenyl-1,2,4-triazole. With the CAS registry number 16227-12-6, it is also named as 1,2,4-Triazole, 4-phenyl-.
Physical properties about 4H-1,2,4-Triazole,4-phenyl- are: (1)ACD/LogP: 1.33; (2)ACD/LogD (pH 5.5): 1.33; (3)ACD/LogD (pH 7.4): 1.33; (4)ACD/BCF (pH 5.5): 5.99; (5)ACD/BCF (pH 7.4): 5.99; (6)ACD/KOC (pH 5.5): 125.24; (7)ACD/KOC (pH 7.4): 125.41; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 30.71 Å2; (11)Index of Refraction: 1.632; (12)Molar Refractivity: 44.37 cm3; (13)Molar Volume: 124.3 cm3; (14)Polarizability: 17.59×10-24cm3; (15)Surface Tension: 47.9 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 130.6 °C; (18)Enthalpy of Vaporization: 53.18 kJ/mol; (19)Boiling Point: 292.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00184 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n2ncn(c1ccccc1)c2
(2)InChI: InChI=1/C8H7N3/c1-2-4-8(5-3-1)11-6-9-10-7-11/h1-7H
(3)InChIKey: YAHHNSBXSDGEFB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-6-9-10-7-11/h1-7H
(5)Std. InChIKey: YAHHNSBXSDGEFB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 41mg/kg (41mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 47, Pg. 778, 1958. |
| rat | LD50 | intravenous | 38mg/kg (38mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 47, Pg. 778, 1958. | |
| rat | LD50 | oral | 134mg/kg (134mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 47, Pg. 778, 1958. |
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