Ethanone, 1-(4-nitro-2-thienyl)- supplier

Name
2-ACETYL-4-NITROTHIOPHENE
EINECS
CAS No. 42791-51-5
Article Data10
CAS DataBase
Density 1.399 g/cm³
Solubility
Melting Point
Formula C₆H₅NO₃S
Boiling Point 280.9 °C at 760 mmHg
Molecular Weight 171.177
Flash Point 123.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Acetyl-4-nitrothiophene;Ketone, methyl 4-nitro-2-thienyl (6CI,7CI);
PSA 91.13000
LogP 2.38210

Ethanone, 1-(4-nitro-2-thienyl)- 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

Product Name

2-ACETYL-4-NITROTHIOPHENE

Ethanone, 1-(4-nitro-2-thienyl)- Specification

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