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CAS No.: | 77474-63-6 |
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Name: | 4-(PHENYLTHIO)PHTHALONITRILE 97 |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C14H8N2S |
Molecular Weight: | 236.297 |
Synonyms: | NSC 646246;4-(Phenylthio)phthalonitrile; |
Density: | 1.28 g/cm3 |
Boiling Point: | 465.7 °C at 760 mmHg |
Flash Point: | 235.4 °C |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36 |
PSA: | 72.88000 |
LogP: | 3.58116 |
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The 1,2-Benzenedicarbonitrile,4-(phenylthio)- is an organic compound with the formula C14H8N2S. The systematic name of this chemical is 4-(phenylsulfanyl)benzene-1,2-dicarbonitrile. With the CAS registry number 77474-63-6, it is also named as 4-(Phenylsulfanyl)phthalonitrile.
Physical properties about 1,2-Benzenedicarbonitrile,4-(phenylthio)- are: (1)ACD/LogP: 3.86; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 72.88 Å2; (5)Index of Refraction: 1.668; (6)Molar Refractivity: 68.6 cm3; (7)Molar Volume: 183.9 cm3; (8)Polarizability: 27.19×10-24cm3; (9)Surface Tension: 66.3 dyne/cm; (10)Density: 1.28 g/cm3; (11)Flash Point: 235.4 °C; (12)Enthalpy of Vaporization: 72.73 kJ/mol; (13)Boiling Point: 465.7 °C at 760 mmHg; (14)Vapour Pressure: 7.53E-09 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2cc(Sc1ccccc1)ccc2C#N
(2)InChI: InChI=1/C14H8N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
(3)InChIKey: DONGQQAAIOHUPL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C14H8N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
(5)Std. InChIKey: DONGQQAAIOHUPL-UHFFFAOYSA-N