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16227-12-6

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Basic Information
CAS No.: 16227-12-6
Name: 4-Phenyl-4H-1,2,4-triazole
Article Data: 15
Molecular Structure:
Molecular Structure of 16227-12-6 (4-Phenyl-4H-1,2,4-triazole)
Formula: C8H7N3
Molecular Weight: 145.164
Synonyms: 1-Phenyl-1,3,4-triazole;4-Phenyl-1,2,4-triazole;
Density: 1.16 g/cm3
Boiling Point: 292.3 °C at 760 mmHg
Flash Point: 130.6 °C
PSA: 30.71000
LogP: 1.26730
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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.