1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone supplier

Name
1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone
EINECS
CAS No. 54173-39-6
Density 1.246g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃NO₆
Boiling Point 423.638 °C at 760 mmHg
Molecular Weight 255.22
Flash Point 194.464 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,4,5-Trimethoxy-2-nitroacetophenone;
PSA 90.58000
LogP 2.34640

1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone Specification

The 1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone, with CAS registry number 54173-39-6, has the systematic name of 1-(3,4,5-trimethoxy-2-nitrophenyl)ethanone. Besides this, it is also called ethanone, 1-(3,4,5-trimethoxy-2-nitrophenyl)-. And the chemical formula of this chemical is C₁₁H₁₃NO_6.

Physical properties of 1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 12; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 209; (8)ACD/KOC (pH 7.4): 209; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 90.58 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 62.862 cm³; (15)Molar Volume: 204.812 cm³; (16)Polarizability: 24.92×10^-24cm³; (17)Surface Tension: 40.9 dyne/cm; (18)Enthalpy of Vaporization: 67.8 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1c(cc(c(c1OC)[N+]([O-])=O)C(C)=O)OC
(2)InChI: InChI=1/C11H13NO6/c1-6(13)7-5-8(16-2)10(17-3)11(18-4)9(7)12(14)15/h5H,1-4H3
(3)InChIKey: ZHVMCSUVRFDCIY-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H13NO6/c1-6(13)7-5-8(16-2)10(17-3)11(18-4)9(7)12(14)15/h5H,1-4H3
(5)Std. InChIKey: ZHVMCSUVRFDCIY-UHFFFAOYSA-N

Product Name

1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone

1-(3,4,5-Trimethoxy-2-nitrophenyl)ethanone Specification

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