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2-Thenaldehyde

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Name

2-Thenaldehyde

EINECS 202-629-8
CAS No. 98-03-3 Density 1.238 g/cm3
PSA 45.31000 LogP 1.56060
Solubility insoluble in water Melting Point <10 °C
Formula C5H4OS Boiling Point 198 °C at 760 mmHg
Molecular Weight 112.152 Flash Point 77.8 °C
Transport Information N/A Appearance clear yellow to light brown liquid
Safety 36/37/39-37-24-36-26 Risk Codes 22-36/37/38-43
Molecular Structure Molecular Structure of 98-03-3 (2-Thenaldehyde) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

2-Formylthiofuran;2-Formylthiophene;2-Thienylcarbaldehyde;2-Thiofurancarboxaldehyde;NSC2162;Thiofurfural;Thiophene-2-carbaldehyde;Thiophene-o-carboxaldehyde;a-Formylthiophene;a-Thiophenaldehyde;a-Thiophenecarboxaldehyde;

Article Data 251

2-Thenaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

2-Thenaldehyde 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%.



Uses of 2-Thiophenecarboxaldehyde: it can be used to produce 1-[2]thienylmethyl-piperidine. It will need reagent formic acid.

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,

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