This chemical is called Malononitrile, (p-tolylazo)-, and its systematic name is 2-(p-tolylazo)propanedinitrile. With the molecular formula of C10H8N4, its molecular weight is 184.20. The CAS registry number of this chemical is 5456-89-3. In addition, its classification code is Drug / Therapeutic Agent.
Other characteristics of the Malononitrile, (p-tolylazo)- can be summarised as followings: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.35; (6)ACD/BCF (pH 7.4): 77.35; (7)ACD/KOC (pH 5.5): 782.29; (8)ACD/KOC (pH 7.4): 782.29; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.3 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 55.83 cm3; (15)Molar Volume: 167.1 cm3; (16)Polarizability: 22.13×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 127.7 °C; (20)Enthalpy of Vaporization: 52.67 kJ/mol; (21)Boiling Point: 287.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00248 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cc1ccc(cc1)N=NC(C#N)C#N
2.InChI: InChI=1/C10H8N4/c1-8-2-4-9(5-3-8)13-14-10(6-11)7-12/h2-5,10H,1H3
3.InChIKey: PVMNLJXFLNGWDN-UHFFFAOYAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LDLo | intraperitoneal | 30mg/kg (30mg/kg) | Biochemical Pharmacology. Vol. 13, Pg. 285, 1964. |
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