3-CHLOROBENZO[B]THIOPHENE-2-CARBONYL CHLORIDE

The Benzo[b]thiophene-2-carbonylchloride, 3-chloro-, with CAS registry number 21815-91-8, belongs to the following product categories: (1)Benzothiophenes; (2)Heterocyclic Building Blocks; (3)Building Blocks; (4)Halogenated Heterocycles. It has the systematic name of 3-chloro-1-benzothiophene-2-carbonyl chloride. And the chemical formula of this chemical is C₉H₄Cl₂OS.

Physical properties of Benzo[b]thiophene-2-carbonylchloride, 3-chloro-: (1)ACD/LogP: 4.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.54; (4)ACD/LogD (pH 7.4): 4.54; (5)ACD/BCF (pH 5.5): 1673.55; (6)ACD/BCF (pH 7.4): 1673.55; (7)ACD/KOC (pH 5.5): 7064.45; (8)ACD/KOC (pH 7.4): 7064.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.31 Å²; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 57.61 cm³; (15)Molar Volume: 151.3 cm³; (16)Polarizability: 22.84×10^-24cm³; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.526 g/cm³; (19)Flash Point: 160.7 °C; (20)Enthalpy of Vaporization: 58.59 kJ/mol; (21)Boiling Point: 342.2 °C at 760 mmHg; (22)Vapour Pressure: 7.67E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 3t-phenyl-acrylic acid. This reaction will need reagents Thionyl chloride, Pyridine and solvent chlorobenzene. The reaction time is 3 day(s). The yield is about 59%.

Uses of Benzo[b]thiophene-2-carbonylchloride, 3-chloro-: it can be used to produce 3-chloro-benzo[b]thiophene-2-carboxylic acid. This reaction will need reagent 20% aq.NaOH. The reaction time is 4 hour(s). The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
The Benzo[b]thiophene-2-carbonylchloride, 3-chloro- may cause burns. 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. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c2sc1ccccc1c2Cl
(2)InChI: InChI=1/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
(3)InChIKey: GWKSSMDJEWPKCM-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
(5)Std. InChIKey: GWKSSMDJEWPKCM-UHFFFAOYSA-N