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| CAS No.: | 61341-26-2 |
|---|---|
| Name: | 3-METHYLTHIOPHENE-2-CARBONYL CHLORIDE |
| Molecular Structure: | |
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| Formula: | C6H5ClOS |
| Molecular Weight: | 160.624 |
| Synonyms: | 3-Methyl-2-thenoylchloride;3-Methyl-2-thiophenecarbonyl chloride;3-Methylthienoyl chloride;3-Methylthiophene-2-carboxylic acid chloride; |
| Density: | 1.32 g/cm3 |
| Boiling Point: | 219.9 °C at 760 mmHg |
| Flash Point: | 86.8 °C |
| Appearance: | clear colorless to pale yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-29 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 |
| PSA: | 45.31000 |
| LogP: | 2.43550 |
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- Total:35 Page 1 of 1 1
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Specification
The IUPAC name of 3-Methylthiophene-2-carbonyl chloride is 3-methylthiophene-2-carbonyl chloride. With the CAS registry number 61341-26-2, it is also named as 2-Thiophenecarbonyl chloride, 3-methyl-. The product's categories are Acidhalide; Thiophene & Benzothiophene; Building Blocks; Heterocyclic Building Blocks; Thiophenes. Besides, it is clear colorless to pale yellow liquid, which should be stored in sealed containers in a cool, dry place. In addition, its molecular formula is C6H5ClOS and molecular weight is 160.62.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.82; (6)ACD/BCF (pH 7.4): 35.82; (7)ACD/KOC (pH 5.5): 450.9; (8)ACD/KOC (pH 7.4): 450.9; (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: 1.566; (14)Molar Refractivity: 39.7 cm3; (15)Molar Volume: 121.5 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 86.8 °C; (20)Enthalpy of Vaporization: 45.63 kJ/mol; (21)Boiling Point: 219.9 °C at 760 mmHg; (22)Vapour Pressure: 0.116 mmHg at 25 °C.
Uses of 3-Methylthiophene-2-carbonyl chloride: it can react with 2,3-dichloro-anisole to get (2,3-dichloro-4-methoxyphenyl)(3-methyl-2-thienyl)methanone.
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This reaction needs AlCl3 and CS2 by heating for 40 hours. The yield is 86 %.
When you are using this chemical, please be cautious about it as the following: it would liberate toxic gas in contact with water. It also 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: CC1=C(SC=C1)C(=O)Cl
(2)InChI: InChI=1S/C6H5ClOS/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3
(3)InChIKey: AJSVPEVDFBYRCH-UHFFFAOYSA-N