Benzoic acid,4-(1H-imidazol-1-yl)- (17616-04-5)

The 4-(1H-Imidazol-1-yl)benzoic acid with the CAS number 17616-04-5 is also called Benzoic acid,4-(1H-imidazol-1-yl)-. Its molecular formula is C₁₀H₈N₂O₂. This chemical belongs to the following product categories: (1)Acids and Derivatives; (2)Heterocycle; (3)Heterocyclic Compounds; (4)Carboxylic Acids; (5)Phenyls & Phenyl-Het; (6)Building Blocks; (7)Heterocyclic Building Blocks; (8)Imidazoles.

The properties of the 4-(1H-Imidazol-1-yl)benzoic acid are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.65; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.12 Å²; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 52.24 cm³; (13)Molar Volume: 146.5 cm³; (14)Polarizability: 20.71×10^-24cm³; (15)Surface Tension: 53.2 dyne/cm; (16)Enthalpy of Vaporization: 69.06 kJ/mol; (17)Vapour Pressure: 3.07×10^-7 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)n2ccnc2
(2)InChI: InChI=1/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
(3)InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYAR