4-(1H-Imidazol-4-yl)aniline supplier

Name
4-(4-NITROPHENYL)-1H-IMIDAZOLE
EINECS
CAS No. 38980-93-7
Article Data13
CAS DataBase
Density 1.369g/cm³
Solubility
Melting Point
Formula C₉H₇N₃O₂
Boiling Point 471.2 °C at 760 mmHg
Molecular Weight 189.173
Flash Point 238.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-(4-Nitrophenyl)-1h-imidazole;
PSA 74.50000
LogP 2.50810

4-(1H-Imidazol-4-yl)aniline Specification

The 4-(1H-Imidazol-4-yl)aniline, with CAS registry number 38980-93-7, belongs to the following product category: Imidazol & Benzimidazole. It has the systematic name of 5-(4-nitrophenyl)-1H-imidazole. Besides this, it is also called 4-(4-Nitrophenyl)-1h-imidazole. And the chemical formula of this chemical is C₉H₇N₃O₂.

Physical properties of 4-(1H-Imidazol-4-yl)aniline: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 1.94; (6)ACD/BCF (pH 7.4): 3.82; (7)ACD/KOC (pH 5.5): 46.03; (8)ACD/KOC (pH 7.4): 90.57; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.64 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 49.91 cm³; (15)Molar Volume: 138.1 cm³; (16)Polarizability: 19.78×10^-24cm³; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.369 g/cm³; (19)Flash Point: 238.8 °C; (20)Enthalpy of Vaporization: 70.59 kJ/mol; (21)Boiling Point: 471.2 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(c1cncn1)cc2
(2)InChI: InChI=1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6H,(H,10,11)
(3)InChIKey: FNLBIRUBMLUNQC-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6H,(H,10,11)
(5)Std. InChIKey: FNLBIRUBMLUNQC-UHFFFAOYSA-N

Product Name

4-(4-NITROPHENYL)-1H-IMIDAZOLE

4-(1H-Imidazol-4-yl)aniline Specification

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