3-Hexylthiophene

The 3-Hexylthiophene with cas registry number of 1693-86-3 belongs to the following categories: pharmacetical; Thiophene & Benzothiophene; 3-Alkylthiophenes (for Conduting Polymer Research); Functional Materials; Reagents for Conducting Polymer Research; Building Blocks; Heterocyclic Building Blocks. It is colorless transparent or light yellow liquid. Both its systematic name and IUPAC name are the same which is called 3-hexylthiophene.

The physical properties about this chemical are: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.01; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 3801.69; (6)ACD/BCF (pH 7.4): 3801.69; (7)ACD/KOC (pH 5.5): 12709.87; (8)ACD/KOC (pH 7.4): 12709.87; (9)#H bond acceptors: 0#H bond donors: 0; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.504; (12)Molar Refractivity: 52.71 cm³; (13)Molar Volume: 177.7 cm³; (14)Surface Tension: 33 dyne/cm; (15)Density: 0.946 g/cm³; (16)Flash Point: 64.2 °C; (17)Enthalpy of Vaporization: 44.33 kJ/mol; (18)Boiling Point: 225.6 °C at 760 mmHg; (19)Vapour Pressure: 0.128 mmHg at 25°C ; (20)Refractive index: 1.4945-1.4975.

Preparation: this chemical can be made by reaction of 3-bromo-thiophene and 1-bromo-hexane together with reagents Mg, Ni (DPPP)Cl₂.

Uses of 3-Hexylthiophene: it can be used to produce 2-bromo-3-hexyl-thiophene with reagent Br₂
, solvent Acetic acid at temperature of 0 ℃. The reaction time will need 30 min with 49% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical Harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. Wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Keep it away from sources of ignition because it is flammable.

You can still convert the following datas into molecular structure:
(1)SMILES: s1ccc(c1)CCCCCC;
(2)InChI: InChI=1/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3;
(3)InChIKey: JEDHEMYZURJGRQ-UHFFFAOYAC