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| CAS No.: | 6017-21-6 |
|---|---|
| Name: | BENZENEAZOMALONONITRILE |
| Molecular Structure: | |
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| Formula: | C9H6N4 |
| Molecular Weight: | 170.173 |
| Synonyms: | F 2201;2-Phenyldiazenylpropanedinitrile;Propanedinitrile, (phenylazo)-;(Phenylazo)malononitrile; |
| EINECS: | 1592732-453-0 |
| Density: | 1.12 g/cm3 |
| Melting Point: | > 130 °C |
| Boiling Point: | 260.7 °C at 760 mmHg |
| Flash Point: | 111.5 °C |
| Appearance: | Yellow Solid |
| PSA: | 72.30000 |
| LogP: | 2.18606 |
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The Phenyl-azo-malonitril, with the CAS registry number 6017-21-6, is also known as Propanedinitrile, 2-(2-phenyldiazenyl)-. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C9H6N4 and molecular weight is 170.17074. What's more, both its IUPAC name and systematic name are the same which is called 2-Phenyldiazenylpropanedinitrile. Its classification code is Drug / Therapeutic Agent.
Physical properties about Phenyl-azo-malonitril are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.58; (6)ACD/BCF (pH 7.4): 34.58; (7)ACD/KOC (pH 5.5): 439.63; (8)ACD/KOC (pH 7.4): 439.63; (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: 1.592; (14)Molar Refractivity: 51.4 cm3; (15)Molar Volume: 151.8 cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 111.5 °C; (19)Enthalpy of Vaporization: 49.84 kJ/mol; (20)Boiling Point: 260.7 °C at 760 mmHg; (21)Vapour Pressure: 0.012 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)N=NC(C#N)C#N
(2) InChI: InChI=1/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H
(3) InChIKey: KLMBASWITNCMTF-UHFFFAOYAJ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | intraperitoneal | 15mg/kg (15mg/kg) | Biochemical Pharmacology. Vol. 13, Pg. 285, 1964. |
