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77474-63-6

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Basic Information
CAS No.: 77474-63-6
Name: 4-(PHENYLTHIO)PHTHALONITRILE 97
Article Data: 6
Molecular Structure:
Molecular Structure of 77474-63-6 (4-(PHENYLTHIO)PHTHALONITRILE 97)
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: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 72.88000
LogP: 3.58116
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Specification

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