1H-Naphth[1,2-d]imidazole

The 1H-Naphth[1,2-d]imidazole, with the CAS registry number of 233-53-4, is also known as 3H-Benzo[e]benzimidazole. It belongs to the product category of Benzimidazole. This chemical's molecular formula is C₁₁H₈N₂ and molecular weight is 168.19. What's more, its IUPAC name is 3H-Benzo[e]benzimidazole.

Physical properties about the 1H-Naphth[1,2-d]imidazole are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 14.6; (6)ACD/BCF (pH 7.4): 55.21; (7)ACD/KOC (pH 5.5): 160.86; (8)ACD/KOC (pH 7.4): 608.23; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 54.46 cm³; (15)Molar Volume: 129.2 cm³; (16)Surface Tension: 66.2 dyne/cm; (17)Density: 1.301 g/cm³; (18)Flash Point: 275.4 °C; (19)Enthalpy of Vaporization: 69.65 kJ/mol; (20)Boiling Point: 463.1 °C at 760 mmHg; (21)Vapour Pressure: 2.59E-08 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of formic acid with Naphthalene-1,2-diyldiamine and Dihydrochloride. The reaction needs reagent HCl. The reaction time is 4 h. The yield is about 89 %.

 
Uses: it is used to produce other chemicals. For example, it is used to produce 3-(4-Nitrophenyl)naphtho[1,2-d]imidazole and 1-(4-Nitrophenyl)naphtho[1,2-d]imidazole. This reaction needs reagent Sodium acetate. The reaction time is 3 h with reaction temperature of 160 - 170 °C. The yield is about 21 %.

You can still convert the following datas into molecular structure:
(1) SMILES: n3c2c(ccc1ccccc12)nc3
(2) InChI: InChI=1/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)
(3) InChIKey: HCCNHYWZYYIOFM-UHFFFAOYAQ