4-N-HEPTYLBENZOIC ACID

The Benzoic acid, 4-heptyl-, with CAS registry number 38350-87-7, belongs to the following product categories: (1)Liquid Crystal intermediates; (2)Benzoic Acids (Building Blocks for Liquid Crystals); (3)Building Blocks for Liquid Crystals; (4)Functional Materials; (5)Building block; (6)Liquid Crystals; (7)Organic Electronics and Photonics. It has the systematic name of 4-heptylbenzoic acid. This chemical is a kind of white micro-crystalline powder. What's more, its EINECS is 253-894-1.

Physical properties of Benzoic acid, 4-heptyl-: (1)ACD/LogP: 5.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.37; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 652.54; (6)ACD/BCF (pH 7.4): 15.51; (7)ACD/KOC (pH 5.5): 1676.35; (8)ACD/KOC (pH 7.4): 39.84; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 65.89 cm³; (15)Molar Volume: 217.3 cm³; (16)Polarizability: 26.12×10^-24cm³; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.013 g/cm³; (19)Flash Point: 165.1 °C; (20)Enthalpy of Vaporization: 62.19 kJ/mol; (21)Boiling Point: 345.2 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-bromo-benzoic acid and heptylmagnesium bromide. This reaction will need solvent tetrahydrofuran. The yield is about 95%.

Uses of Benzoic acid, 4-heptyl-: it can be used to produce 4-heptyl-benzoyl chloride. This reaction will need reagent thionyl chloride.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid, 4-heptyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact 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(cc1)CCCCCCC
(2)InChI: InChI=1/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
(3)InChIKey: VSUKEWPHURLYTK-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
(5)Std. InChIKey: VSUKEWPHURLYTK-UHFFFAOYSA-N