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| CAS No.: | 20873-58-9 |
|---|---|
| Name: | 5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6O2S2 |
| Molecular Weight: | 174.24 |
| Synonyms: | 5-(Methylthio)thiophene-2-carboxylicacid;5-Methylsulfanylthiophene-2-carboxylic acid; |
| Density: | 1.43 g/cm3 |
| Melting Point: | 103 °C |
| Boiling Point: | 338.2 °C at 760 mmHg |
| Flash Point: | 158.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 90.84000 |
| LogP: | 2.16820 |
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Specification
The 2-Thiophenecarboxylicacid, 5-(methylthio)-, with the CAS registry number 20873-58-9, is also known as 5-Methylsulfanyl-thiophene-2-carboxylic acid. This chemical's molecular formula is C6H6O2S2 and molecular weight is 174.24. What's more, its systematic name is called 5-(Methylsulfanyl)thiophene-2-carboxylic acid.
Physical properties about 2-Thiophenecarboxylicacid, 5-(methylthio)- are: (1) ACD/LogP: 2.14; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.28; (4) Vapour Pressure: 3.88E-05 mmHg at 25 °C; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 4.8; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 79.84 Å2; (13) Index of Refraction: 1.642; (14) Molar Refractivity: 43.8 cm3; (15) Molar Volume: 121.1 cm3; (16) Surface Tension: 62.9 dyne/cm; (17) Density: 1.43 g/cm3; (18) Flash Point: 158.4 °C; (19) Enthalpy of Vaporization: 61.38 kJ/mol; (20) Boiling Point: 338.2 °C at 760 mmHg; (21) Melting Point: 103 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1sc(SC)cc1
(2) InChI: InChI=1/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
(3) InChIKey: FWFWUSLBIIIIEN-UHFFFAOYAM