CAS No.58157-89-4,1-(5-NITRO-3-THIENYL)ETHAN-1-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58157-89-4
Name:	1-(5-NITRO-3-THIENYL)ETHAN-1-ONE
Article Data:	3

Formula:	C₆H₅NO₃S
Molecular Weight:	171.177
Synonyms:	2-Nitro-4-acetylthiophene;1-(5-Nitro-3-thienyl)ethanone;4-Acetyl-2-nitrothiophene;
Density:	1.399 g/cm³
Melting Point:	59 °C
Boiling Point:	247.9 °C at 760 mmHg
Flash Point:	103.7 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Safety:	24/25
PSA:	91.13000
LogP:	2.38210

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Specification

The Ethanone,1-(5-nitro-3-thienyl)-, with the CAS registry number 58157-89-4, is also known as 4-Acetyl-2-nitrothiophene. It belongs to the product category of Thiophene & Benzothiophene. This chemical's molecular formula is C₆H₅NO₃S and molecular weight is 171.17. What's more, its systematic name is 1-(5-nitrothiophen-3-yl)ethanone. When using it, you should avoid contact with skin and eyes.

Physical properties of Ethanone,1-(5-nitro-3-thienyl)- are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.61; (6)ACD/BCF (pH 7.4): 5.61; (7)ACD/KOC (pH 5.5): 119.59; (8)ACD/KOC (pH 7.4): 119.59; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.13 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 41.21 cm³; (15)Molar Volume: 122.2 cm³; (16)Polarizability: 16.33×10^-24cm³; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.399 g/cm³; (19)Flash Point: 103.7 °C; (20)Enthalpy of Vaporization: 48.5 kJ/mol; (21)Boiling Point: 247.9 °C at 760 mmHg; (22)Vapour Pressure: 0.025 mmHg at 25°C.

Preparation of Ethanone,1-(5-nitro-3-thienyl)-: this chemical can be prepared by 1-thiophen-3-yl-ethanone at the temperature of 4 °C. This reaction will need reagents fuming nitric acid, acetic acid and solvent acetic anhydride with the reaction time of 3 hours. The yield is about 50%.

Ethanone,1-(5-nitro-3-thienyl)- can be prepared by 1-thiophen-3-yl-ethanone at the temperature of 4 °C

Uses of Ethanone,1-(5-nitro-3-thienyl)-: it can be used to produce 2-nitro-4-(1-hydroxyethyl)thiophene at the temperature of 10 - 20 °C. It will need reagent sodium borohydride and solvent methanol. The yield is about 66%.

Ethanone,1-(5-nitro-3-thienyl)- can be used to produce 2-nitro-4-(1-hydroxyethyl)thiophene at the temperature of 10 - 20 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1scc(C(=O)C)c1
(2)InChI: InChI=1S/C6H5NO3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3H,1H3
(3)InChIKey: JGXUDXHPIWIXJZ-UHFFFAOYSA-N