1H-Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]- supplier

Name
2-NITRO-ALPHA-[(2,2,2-TRIFLUOROETHOXY)METHYL]-IMIDAZOLE-1-ETHANOL
EINECS
CAS No. 21787-91-7
Density 1.56g/cm³
Solubility
Melting Point
Formula C₈H₁₀F₃N₃O₄
Boiling Point 449.1 °C at 760 mmHg
Molecular Weight 269.18
Flash Point 225.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]-(8CI);Ro 07-2044;
PSA 93.10000
LogP 1.25430

1H-Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]- Specification

The 1H-Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]-, with CAS registry number 21787-91-7, belongs to the following product category: Imidazol & Benzimidazole. It has the systematic name of 1-(2-nitro-1H-imidazol-1-yl)-3-(2,2,2-trifluoroethoxy)propan-2-ol. And the chemical formula of this chemical is C₈H₁₀F₃N₃O₄.

Physical properties of 1H-Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]-: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1.39; (7)ACD/KOC (pH 5.5): 44.1; (8)ACD/KOC (pH 7.4): 44.1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 82.1 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 51.91 cm³; (15)Molar Volume: 171.6 cm3; (16)Polarizability: 20.58×10^-24cm³; (17)Surface Tension: 46.3 dyne/cm; (18)Density: 1.56 g/cm³; (19)Flash Point: 225.4 °C; (20)Enthalpy of Vaporization: 74.59 kJ/mol; (21)Boiling Point: 449.1 °C at 760 mmHg; (22)Vapour Pressure: 7.48E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1nccn1CC(O)COCC(F)(F)F
(2)InChI: InChI=1/C8H10F3N3O4/c9-8(10,11)5-18-4-6(15)3-13-2-1-12-7(13)14(16)17/h1-2,6,15H,3-5H2
(3)InChIKey: MJAYBDARRXBLER-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H10F3N3O4/c9-8(10,11)5-18-4-6(15)3-13-2-1-12-7(13)14(16)17/h1-2,6,15H,3-5H2
(5)Std. InChIKey: MJAYBDARRXBLER-UHFFFAOYSA-N

Product Name

2-NITRO-ALPHA-[(2,2,2-TRIFLUOROETHOXY)METHYL]-IMIDAZOLE-1-ETHANOL

1H-Imidazole-1-ethanol,2-nitro-a-[(2,2,2-trifluoroethoxy)methyl]- Specification

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