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Basic Information
CAS No.: 27917-77-7
Name: 4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBONITRILE
Molecular Structure:
Molecular Structure of 27917-77-7 (4-[(4-CHLOROPHENYL)SULFANYL]-3-NITROBENZENECARBONITRILE)
Formula: C13H7ClN2O2S
Molecular Weight: 290.73
Synonyms: Benzonitrile,4-[(p-chlorophenyl)thio]-3-nitro- (8CI);4-[(4-Chlorophenyl)thio]-3-nitrobenzonitrile;4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzenecarbonitrile;
Density: 1.47 g/cm3
Boiling Point: 440.5 °C at 760 mmHg
Flash Point: 220.2 °C
PSA: 94.91000
LogP: 4.79428
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Specification

The Benzonitrile,4-[(4-chlorophenyl)thio]-3-nitro-, with the CAS registry number 27917-77-7, is also known as 4-[(4-Chlorophenyl)thio]-3-nitrobenzonitrile. This chemical's molecular formula is C13H7ClN2O2S and formula weight is 290.72. What's more, its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-nitrobenzonitrile.

Physical properties of Benzonitrile,4-[(4-chlorophenyl)thio]-3-nitro- are: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 94.91 Å2; (7)Index of Refraction: 1.685; (8)Molar Refractivity: 74.9 cm3; (9)Molar Volume: 196.8 cm3; (10)Surface Tension: 71 dyne/cm; (11)Density: 1.47 g/cm3; (12)Flash Point: 220.2 °C; (13)Enthalpy of Vaporization: 69.77 kJ/mol; (14)Boiling Point: 440.5 °C at 760 mmHg; (15)Vapour Pressure: 5.85E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1SC2=C(C=C(C=C2)C#N)[N+](=O)[O-])Cl
(2)InChI: InChI=1S/C13H7ClN2O2S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H
(3)InChIKey: FOWYMVLCSWJQMY-UHFFFAOYSA-N