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| CAS No.: | 86427-02-3 |
|---|---|
| Name: | 3-Chlorothiophene-2-carbonyl chloride |
| Article Data: | 1 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H2Cl2OS |
| Molecular Weight: | 181.042 |
| Synonyms: | 3-Chloro-2-thiophenecarbonylchloride; |
| Density: | 1.543 g/cm3 |
| Melting Point: | 45-46 °C |
| Boiling Point: | 239.3 °C at 760 mmHg |
| Flash Point: | 98.5 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 45.31000 |
| LogP: | 2.78050 |
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Specification
The IUPAC name of 3-Chlorothiophene-2-carbonyl chloride is 3-chlorothiophene-2-carbonyl chloride. With the CAS registry number 86427-02-3, it is also named as 2-Thiophenecarbonylchloride, 3-chloro-. The product's categories are Acidhalide; Thiophene & Benzothiophene. Besides, it is white to light yellow crystal powder. In addition, its molecular formula is C5H2Cl2OS and molecular weight is 181.04.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.04; (6)ACD/BCF (pH 7.4): 24.04; (7)ACD/KOC (pH 5.5): 338.88; (8)ACD/KOC (pH 7.4): 338.88; (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: 1.593; (14)Molar Refractivity: 39.77 cm3; (15)Molar Volume: 117.2 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.543 g/cm3; (19)Flash Point: 98.5 °C; (20)Melting point: 45-46 °C; (21)Enthalpy of Vaporization: 47.62 kJ/mol; (22)Boiling Point: 239.3 °C at 760 mmHg; (23)Vapour Pressure: 0.0405 mmHg at 25 °C.
Uses of 3-Chlorothiophene-2-carbonyl chloride: it can react with 4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butylamine to get 3-chloro-thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide.
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This reaction needs Et3N and tetrahydrofuran at ambient temperature for 3 hours. The yield is 58 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CSC(=C1Cl)C(=O)Cl
(2)InChI: InChI=1S/C5H2Cl2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H
(3)InChIKey: GCPHKTQMABHWPY-UHFFFAOYSA-N