4-OCTYLOXYBENZOYL CHLORIDE

The Benzoyl chloride,4-(octyloxy)- is an organic compound with the formula C₁₅H₂₁ClO₂. The systematic name of this chemical is 4-(octyloxy)benzoyl chloride. With the CAS registry number 40782-53-4, it is also named as 4-Octyloxybenzoyl chloride.

Physical properties about Benzoyl chloride,4-(octyloxy)- are: (1)ACD/LogP: 6.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.1; (4)ACD/LogD (pH 7.4): 6.1; (5)ACD/BCF (pH 5.5): 25259.56; (6)ACD/BCF (pH 7.4): 25259.56; (7)ACD/KOC (pH 5.5): 49299.39; (8)ACD/KOC (pH 7.4): 49299.39; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.503; (13)Molar Refractivity: 75.6 cm³; (14)Molar Volume: 255.3 cm³; (15)Polarizability: 29.97×10^-24cm³; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.052 g/cm³; (18)Flash Point: 136 °C; (19)Enthalpy of Vaporization: 61.59 kJ/mol; (20)Boiling Point: 369.1 °C at 760 mmHg; (21)Vapour Pressure: 1.21E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-octyloxy-benzoic acid. This reaction is a kind of Substitution. This reaction will need reagent SOCl₂ and DMF by heating. The yield is about 81%.

Uses of Benzoyl chloride,4-(octyloxy)-: it can be used to produce 4-octyloxy-benzoic acid 5-carbamoyl-1H-imidazol-4-yl ester at temperature of 41 - 43 °C. It will need reagent pyridine with reaction time of 3.5 hours. The yield is about 95.2%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c1ccc(OCCCCCCCC)cc1
(2)InChI: InChI=1/C15H21ClO2/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3
(3)InChIKey: YXBOJGHBKKAPOG-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C15H21ClO2/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3
(5)Std. InChIKey: YXBOJGHBKKAPOG-UHFFFAOYSA-N