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CAS No.: | 3058-47-7 |
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Name: | 2-NITROTHIOANISOLE |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C7H7NO2S |
Molecular Weight: | 169.204 |
Synonyms: | 2-Nitrothioanisole;Methyl 2-nitrophenyl sulfide; |
Density: | 1.27 g/cm3 |
Melting Point: | 64.5°C |
Boiling Point: | 264.7 °C at 760 mmHg |
Flash Point: | 113.9 °C |
PSA: | 71.12000 |
LogP: | 2.83990 |
The 1-Methylsulfanyl-2-nitro-benzene, with the CAS registry number 3058-47-7, is also known as Benzene, 1-(methylthio)-2-nitro-. It belongs to the product category of Anisole. This chemical's molecular formula is C7H7NO2S and molecular weight is 169.2. What's more, its systematic name is called 1-(Methylsulfanyl)-2-nitrobenzene.
Physical properties about 1-Methylsulfanyl-2-nitro-benzene are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 71.12 Å2; (7)Index of Refraction: 1.601; (8)Molar Refractivity: 45.42 cm3; (9)Molar Volume: 132.4 cm3; (10)Surface Tension: 50.4 dyne/cm; (11)Density: 1.27 g/cm3; (12)Flash Point: 113.9 °C; (13)Enthalpy of Vaporization: 48.24 kJ/mol; (14)Boiling Point: 264.7 °C at 760 mmHg; (15)Vapour Pressure: 0.0156 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccccc1SC
(2) InChI: InChI=1/C7H7NO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
(3) InChIKey: LYERWKWSYZQUDA-UHFFFAOYAR