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CAS No.: | 270262-96-9 |
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Name: | 4-(4-CHLOROPHENYLTHIO)-3-NITROBENZALDEHYDE |
Molecular Structure: | |
Formula: | C13H8ClNO3S |
Molecular Weight: | 293.7255 |
Synonyms: | 4-[(4-Chlorophenyl)thio]-3-nitrobenzaldehyde;4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzaldehyde;Benzaldehyde, 4-[(4-chlorophenyl)thio]-3-nitro-; |
Density: | 1.46 g/cm3 |
Melting Point: | 118-120°C |
Boiling Point: | 446.8 °C at 760 mmHg |
Flash Point: | 224 °C |
Hazard Symbols: | Xi |
PSA: | 88.19000 |
LogP: | 4.73510 |
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The Benzaldehyde,4-[(4-chlorophenyl)thio]-3-nitro-, with the CAS registry number 270262-96-9, has the systematic name of 4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzaldehyde. It is a kind of irritant chemical, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H8ClNO3S.
The characteristics of Benzaldehyde,4-[(4-chlorophenyl)thio]-3-nitro- are as followings: (1)ACD/LogP: 5.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.38; (4)ACD/LogD (pH 7.4): 5.38; (5)ACD/BCF (pH 5.5): 7183.72; (6)ACD/BCF (pH 7.4): 7183.72; (7)ACD/KOC (pH 5.5): 20043.16; (8)ACD/KOC (pH 7.4): 20043.16; (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)Polarizability: 29.85×10-24cm3; (17)Surface Tension: 66.1 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 224 °C; (20)Enthalpy of Vaporization: 70.51 kJ/mol; (21)Boiling Point: 446.8 °C at 760 mmHg; (22)Vapour Pressure: 3.53E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc(Sc1ccc(C=O)cc1[N+]([O-])=O)cc2
(2)InChI: InChI=1/C13H8ClNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
(3)InChIKey: VWXMGEQTGZRDOQ-UHFFFAOYAX