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| CAS No.: | 59337-89-2 |
|---|---|
| Name: | 3-Chlorothiophene-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C5H3ClO2S |
| Molecular Weight: | 162.597 |
| Synonyms: | 3-Chloro-2-thiophenecarboxylicacid; |
| EINECS: | 275-581-9 |
| Density: | 1.572 g/cm3 |
| Melting Point: | 180-182 °C |
| Boiling Point: | 291.7 °C at 760 mmHg |
| Flash Point: | 130.2 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| PSA: | 65.54000 |
| LogP: | 2.09970 |
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Specification
The IUPAC name of 3-Chlorothiophene-2-carboxylic acid is 3-chlorothiophene-2-carboxylate. With the CAS registry number 59337-89-2, it is also named as 2-Thiophenecarboxylicacid, 3-chloro-. The product's categories are Thiophene & Benzothiophene; Halogenated Heterocycles; Heterocyclic Building Blocks; Thiophenes; Thiophenes Building Blocks. Besides, it is white to light yellow crystal powder, which should be stored in sealed containers in a cool, ventilated and dry place. In addition, its molecular formula is C5H3ClO2S and molecular weight is 162.59.
The other characteristics of 3-Chlorothiophene-2-carboxylic acid can be summarized as: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.07; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 54.54 Å2; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 36.46 cm3; (13)Molar Volume: 103.3 cm3; (14)Polarizability: 14.45×10-24cm3; (15)Surface Tension: 60.5 dyne/cm; (16)Density: 1.572 g/cm3; (17)Flash Point: 130.2 °C; (18)Melting point: 180-182 °C; (19)Enthalpy of Vaporization: 56.1 kJ/mol; (20)Boiling Point: 291.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000877 mmHg at 25 °C.
Preparation of 3-Chlorothiophene-2-carboxylic acid: this chemical can be prepared by methyl 3-chloro-2-thiophenecarboxylate.
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This reaction needs 1N NaOH, ethanol by heating for 30 min. The yield is 100 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing to avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CSC(=C1Cl)C(=O)[O-]
(2)InChI: InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)/p-1
(3)InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-M