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| CAS No.: | 98-03-3 |
|---|---|
| Name: | 2-Thenaldehyde |
| Article Data: | 251 |
| Molecular Structure: | |
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|
|
| Formula: | C5H4OS |
| Molecular Weight: | 112.152 |
| Synonyms: | 2-Formylthiofuran;2-Formylthiophene;2-Thienylcarbaldehyde;2-Thiofurancarboxaldehyde;NSC2162;Thiofurfural;Thiophene-2-carbaldehyde;Thiophene-o-carboxaldehyde;a-Formylthiophene;a-Thiophenaldehyde;a-Thiophenecarboxaldehyde; |
| EINECS: | 202-629-8 |
| Density: | 1.238 g/cm3 |
| Melting Point: | <10 °C |
| Boiling Point: | 198 °C at 760 mmHg |
| Flash Point: | 77.8 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow to light brown liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38-43 |
| Safety: | 36/37/39-37-24-36-26 |
| PSA: | 45.31000 |
| LogP: | 1.56060 |
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Specification
The 2-Thiophenecarboxaldehyde is an organic compound with the formula C5H4OS. The IUPAC name of this chemical is thiophene-2-carbaldehyde. With the CAS registry number 98-03-3, it is also named as 2-Formylthiophene. The product's categories are Thiophenes; Aromatic Aldehydes & Derivatives (substituted); Aldehydes; Thiophenes & Benzothiophenes; Thiophene & Benzothiophene; Teniposide Ketotifen; Functional Materials; Reagents for Conducting Polymer Research; Thiophene Derivatives (for Conduting Polymer Research); Thiophen; Thiophenes & Benzothiophenes. Besides, it is a clear yellow to light brown liquid, which should be stored in a cool and ventilated place. It is used as an intermediate for broad-spectrum anthelmintic pyrantel and pioneer mycin.
Physical properties about 2-Thiophenecarboxaldehyde are: (1)ACD/LogP: 1.02; (2)ACD/LogD (pH 5.5): 1.02; (3)ACD/LogD (pH 7.4): 1.02; (4)ACD/BCF (pH 5.5): 3.51; (5)ACD/BCF (pH 7.4): 3.51; (6)ACD/KOC (pH 5.5): 85.48; (7)ACD/KOC (pH 7.4): 85.48; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.31 Å2; (11)Index of Refraction: 1.609; (12)Molar Refractivity: 31.39 cm3; (13)Molar Volume: 90.5 cm3; (14)Polarizability: 12.44×10-24cm3; (15)Surface Tension: 45.6 dyne/cm; (16)Density: 1.238 g/cm3; (17)Flash Point: 77.8 °C; (18)Enthalpy of Vaporization: 43.42 kJ/mol; (19)Boiling Point: 198 °C at 760 mmHg; (20)Vapour Pressure: 0.368 mmHg at 25°C.
Preparation: this chemical can be prepared by thiophen-2-yl-methanol . This reaction will need reagent NaNO2 and Ac2O. The reaction temperature is 25 °C. The yield is about 97%.
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Uses of 2-Thiophenecarboxaldehyde: it can be used to produce 1-[2]thienylmethyl-piperidine. It will need reagent formic acid.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and may cause sensitisation by skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and avoid contact with skin.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1sccc1
(2)InChI: InChI=1/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
(3)InChIKey: CNUDBTRUORMMPA-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
(5)Std. InChIKey: CNUDBTRUORMMPA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 10mL/kg (10mL/kg) | National Technical Information Service. Vol. OTS0533616, | |
| mouse | LD50 | oral | 565mg/kg (565mg/kg) | National Technical Information Service. Vol. OTS0533616, | |
| rat | LD50 | oral | 915mg/kg (915mg/kg) | National Technical Information Service. Vol. OTS0533616, |