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CAS No.: | 3041-40-5 |
---|---|
Name: | Homophthalonitrile |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C9H6N2 |
Molecular Weight: | 142.16 |
Synonyms: | Malononitrile,phenyl- (6CI,7CI,8CI);Propanedinitrile, phenyl- (9CI);NSC 10742;Phenylmalononitrile;Homophthalonitrile; |
Density: | 1.126 g/cm3 |
Melting Point: | 70.5°C |
Boiling Point: | 261.169 °C at 760 mmHg |
Flash Point: | 117.51 °C |
PSA: | 47.58000 |
LogP: | 1.81736 |
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. |