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42191-01-5

Basic Information
CAS No.: 42191-01-5
Name: 5-NITRO-2-(4-CHLOROPHENYLTHIO)BENZALDEHYDE
Article Data: 2
Molecular Structure:
Molecular Structure of 42191-01-5 (5-NITRO-2-(4-CHLOROPHENYLTHIO)BENZALDEHYDE)
Formula: C13H8ClNO3S
Molecular Weight: 293.73
Synonyms: 2-((4-Chlorophenyl)thio)-5-nitrobenzaldehyde;
Density: 1.46 g/cm3
Boiling Point: 451.5 °C at 760 mmHg
Flash Point: 226.8 °C
Hazard Symbols: IrritantXi
PSA: 88.19000
LogP: 4.73510
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Specification

The Benzaldehyde, 2-[(4-chlorophenyl)thio]-5-nitro-, with the CAS registry number of 42191-01-5, is also known as 2-((4-Chlorophenyl)thio)-5-nitrobenzaldehyde. This chemical's molecular formula is C13H8ClNO3S and molecular weight is 293.7255. What's more, its systematic name is called 2-[(4-Chlorophenyl)sulfanyl]-5-nitrobenzaldehyde. Besides, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzaldehyde, 2-[(4-chlorophenyl)thio]-5-nitro- are: (1)ACD/LogP: 4.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.85; (4)ACD/LogD (pH 7.4): 4.85; (5)ACD/BCF (pH 5.5): 2880.43; (6)ACD/BCF (pH 7.4): 2880.43; (7)ACD/KOC (pH 5.5): 10420.18; (8)ACD/KOC (pH 7.4): 10420.18; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 88.19 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 75.3 cm3; (15)Molar Volume: 200.3 cm3; (16)Surface Tension: 66.1 dyne/cm; (17)Density: 1.46 g/cm3; (18)Flash Point: 226.8 °C; (19)Enthalpy of Vaporization: 71.05 kJ/mol; (20)Boiling Point: 451.5 °C at 760 mmHg; (21)Vapour Pressure: 2.43E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc(Sc1ccc([N+]([O-])=O)cc1C=O)cc2
(2) InChI: InChI=1/C13H8ClNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
(3) InChIKey: TVVNZBSLUREFJN-UHFFFAOYAM