4-N-HEPTYLOXYBENZOIC ACID

The Benzoic acid,4-(heptyloxy)-, with the CAS registry number 15872-42-1 and EINECS registry number 239-995-3, has the systematic name of 4-(heptyloxy)benzoic acid. And the molecular formula of this chemical is C₁₄H₂₀O₃. It is a kind of white crystalline powder, and belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Liquid Crystals; Organic Electronics and Photonics; Smectic.

The physical properties of Benzoic acid,4-(heptyloxy)- are as following: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 430.68; (6)ACD/BCF (pH 7.4): 9.3; (7)ACD/KOC (pH 5.5): 1346.37; (8)ACD/KOC (pH 7.4): 29.09; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 67.65 cm³; (15)Molar Volume: 225 cm³; (16)Polarizability: 26.82×10^-24cm³; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 64.12 kJ/mol; (21)Boiling Point: 361.8 °C at 760 mmHg; (22)Vapour Pressure: 7.21E-06 mmHg at 25°C.

Uses of Benzoic acid,4-(heptyloxy)-: It can be used to produce 4-heptyloxy-benzoyl chloride. This reaction will need reagent SOCl₂. The reaction time is 2 hous with heating.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, 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(OCCCCCCC)cc1
(2)InChI: InChI=1/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
(3)InChIKey: ZRVIYEJYXIDATJ-UHFFFAOYAH