1H-Imidazole,2-methyl-1-[(4-nitrophenyl)methyl]- supplier

Name
2-METHYL-1-(4-NITROBENZYL)-1H-IMIDAZOLE
EINECS
CAS No. 56643-86-8
Article Data8
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point 96 °C
Formula C₁₁H₁₁N₃O₂
Boiling Point 401.9 °C at 760 mmHg
Molecular Weight 217.227
Flash Point 196.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Methyl-4-(4-nitrobenzyl)imidazole;
PSA 63.64000
LogP 2.67120

1H-Imidazole,2-methyl-1-[(4-nitrophenyl)methyl]- Specification

The 1H-Imidazole,2-methyl-1-[(4-nitrophenyl)methyl]-, with CAS registry number 56643-86-8, belongs to the following product category: API intermediates. It has the systematic name of 2-methyl-1-(4-nitrobenzyl)-1H-imidazole. And the chemical formula of this chemical is C₁₁H₁₁N₃O₂.

Physical properties of 1H-Imidazole,2-methyl-1-[(4-nitrophenyl)methyl]-: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.82; (7)ACD/KOC (pH 5.5): 2.72; (8)ACD/KOC (pH 7.4): 77.93; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.64 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 60.62 cm³; (15)Molar Volume: 172.6 cm³; (16)Polarizability: 24.03×10^-24cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 196.9 °C; (20)Enthalpy of Vaporization: 62.76 kJ/mol; (21)Boiling Point: 401.9 °C at 760 mmHg; (22)Vapour Pressure: 2.65E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)Cn2ccnc2C
(2)InChI: InChI=1/C11H11N3O2/c1-9-12-6-7-13(9)8-10-2-4-11(5-3-10)14(15)16/h2-7H,8H2,1H3
(3)InChIKey: KBZYPLFJZZWFAW-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H11N3O2/c1-9-12-6-7-13(9)8-10-2-4-11(5-3-10)14(15)16/h2-7H,8H2,1H3
(5)Std. InChIKey: KBZYPLFJZZWFAW-UHFFFAOYSA-N

Product Name

2-METHYL-1-(4-NITROBENZYL)-1H-IMIDAZOLE

1H-Imidazole,2-methyl-1-[(4-nitrophenyl)methyl]- Specification

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