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19822-35-6

Basic Information
CAS No.: 19822-35-6
Name: Benzene,1-isothiocyanato-4-[(4-nitrophenyl)thio]-
Molecular Structure:
Molecular Structure of 19822-35-6 (Benzene,1-isothiocyanato-4-[(4-nitrophenyl)thio]-)
Formula: C13H8N2O2S2
Molecular Weight: 288.34
Synonyms: Isothiocyanicacid, p-[(p-nitrophenyl)thio]phenyl ester (8CI);p-Isothiocyanatophenylp-nitrophenyl sulfide;p-[(p-Nitrophenyl)thio]phenyl isothiocyanate;
EINECS:
Density: 1.32 g/cm3
Melting Point: 124 °C
Boiling Point: 500.3 °C at 760 mmHg
Flash Point: 256.4 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 115.57000
LogP: 5.00350
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Specification

The Benzene, 1-isothiocyanato-4-[(4-nitrophenyl)thio]-, with the CAS registry number 19822-35-6, is also known as 4-Isothiocyanato-4'-nitrodiphenyl sulfide. This chemical's molecular formula is C13H8N2O2S2 and molecular weight is 288.34. What's more, its IUPAC name is 1-Isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene.

Physical properties about Benzene, 1-isothiocyanato-4-[(4-nitrophenyl)thio]- are: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 4.94; (5)ACD/BCF (pH 5.5): 3338.86; (6)ACD/BCF (pH 7.4): 3338.86; (7)ACD/KOC (pH 5.5): 11582.08; (8)ACD/KOC (pH 7.4): 11582.08; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 115.57 Å2; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 81.2 cm3; (15)Molar Volume: 218.1 cm3; (16)Polarizability: 32.19×10-24 cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 256.4 °C; (20)Enthalpy of Vaporization: 73.97 kJ/mol; (21)Boiling Point: 500.3 °C at 760 mmHg; (22)Vapour Pressure: 1.19E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccc(Sc1ccc(\N=C=S)cc1)cc2
(2) InChI: InChI=1/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H
(3) InChIKey: XQXCSNLNVVAJRO-UHFFFAOYAC