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Cas Database |
| Name |
Homophthalonitrile |
EINECS | N/A |
| CAS No. | 3041-40-5 | Density | 1.126 g/cm3 |
| PSA | 47.58000 | LogP | 1.81736 |
| Solubility | N/A | Melting Point |
70.5°C |
| Formula | C9H6N2 | Boiling Point | 261.169 °C at 760 mmHg |
| Molecular Weight | 142.16 | Flash Point | 117.51 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Malononitrile,phenyl- (6CI,7CI,8CI);Propanedinitrile, phenyl- (9CI);NSC 10742;Phenylmalononitrile;Homophthalonitrile; |
Article Data | 38 |
Homophthalonitrile Specification
1.Introduction of Homophthalonitrile
Propanedinitrile,2-phenyl- (CAS NO.3041-40-5) is also called 4-09-00-03341 (Beilstein Handbook Reference) ; BRN 2044503 ; NSC 10742 ; Phenyl-malonitril ; Phenyl-malonitril [German] ; Phenylmalononitrile ; Propanedinitrile, phenyl- ; Malononitrile, phenyl- . Homophthalonitrile
can be used in organic synthesis industry.
2.Properties of Homophthalonitrile
(1)Index of Refraction: 1.55(2)Molar Refractivity: 40.26 cm3(3)Molar Volume: 126.2 cm3(4)Surface Tension: 51.8 dyne/cm(5)Density: 1.125 g/cm3(6)Flash Point: 117.5 °C(7)Enthalpy of Vaporization: 49.89 kJ/mol(8)Boiling Point: 261.2 °C at 760 mmHg(9)Vapour Pressure: 0.0117 mmHg at 25 °C (10)XLogP3-AA: 1.6(11)H-Bond Acceptor: 2(12)Rotatable Bond Count: 1(13)Exact Mass: 142.053098(14)MonoIsotopic Mass: 142.053098(15)Topological Polar Surface Area: 47.6(16)Heavy Atom Count: 11(17)Complexity: 192
3.Structure descriptor of Homophthalonitrile
SMILES:
N#CCc1ccccc1C#NCopied
Std. InChI:
InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2Copied
Std. InChIKey:
GKHSEDFDYXZGCG-UHFFFAOYSA-N
4.Toxicity of Homophthalonitrile
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | unreported | 15mg/kg (15mg/kg) | Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965. |
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