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42791-51-5

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Basic Information
CAS No.: 42791-51-5
Name: 2-ACETYL-4-NITROTHIOPHENE
Article Data: 10
Molecular Structure:
Molecular Structure of 42791-51-5 (2-ACETYL-4-NITROTHIOPHENE)
Formula: C6H5NO3S
Molecular Weight: 171.177
Synonyms: 2-Acetyl-4-nitrothiophene;Ketone, methyl 4-nitro-2-thienyl (6CI,7CI);
Density: 1.399 g/cm3
Boiling Point: 280.9 °C at 760 mmHg
Flash Point: 123.7 °C
PSA: 91.13000
LogP: 2.38210
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Specification

The Ethanone, 1-(4-nitro-2-thienyl)-, with the CAS registry number 42791-51-5, is also known as 1-(4-Nitro-2-thienyl)ethan-1-one. This chemical's molecular formula is C6H5NO3S and molecular weight is 171.1738. What's more, its systematic name is called 1-(4-Nitrothiophen-2-yl)ethanone.

Physical properties about Ethanone, 1-(4-nitro-2-thienyl)- are: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3.38; (6)ACD/BCF (pH 7.4): 3.38; (7)ACD/KOC (pH 5.5): 83.16; (8)ACD/KOC (pH 7.4): 83.16; (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)Flash Point: 123.7 °C; (17)Enthalpy of Vaporization: 51.97 kJ/mol; (18)Boiling Point: 280.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00368 mmHg at 25 °C; (20)Density: 1.399 g/cm3.

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