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| CAS No.: | 19156-50-4 |
|---|---|
| Name: | 5-methylthiophene-3-carboxylic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H6O2S |
| Molecular Weight: | 142.178 |
| Synonyms: | 2-Methyl-4-thiophenecarboxylicacid;5-Methylthiophene-3-carboxylic acid; |
| Density: | 1.319 g/cm3 |
| Melting Point: | 131-132 °C |
| Boiling Point: | 274.7 °C at 760 mmHg |
| Flash Point: | 120 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 65.54000 |
| LogP: | 1.75470 |
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- Total:27 Page 1 of 1 1
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Specification
The 3-Thiophenecarboxylicacid, 5-methyl-, with the CAS registry number 19156-50-4, is also known as 5-Methyl-3-thiophenecarboxylic acid. This chemical's molecular formula is C6H6O2S and molecular weight is 142.1756. What's more, both its IUPAC name and systematic name are the same which is called 5-Methylthiophene-3-carboxylic acid. The classification code is Drug / Therapeutic Agent.
Physical properties about 3-Thiophenecarboxylicacid, 5-methyl- are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4ACD/BCF (pH 5.5): 1.11; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 54.54 Å2; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 36.39 cm3; (14)Molar Volume: 107.7 cm3; (15)Surface Tension: 52.6 dyne/cm; (16)Density: 1.319 g/cm3; (17)Flash Point: 120 °C; (18)Enthalpy of Vaporization: 54.2 kJ/mol; (19)Boiling Point: 274.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00258 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc(sc1)C
(2) InChI: InChI=1/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)
(3) InChIKey: VFORWJLUXKGLAH-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1300mg/kg (1300mg/kg) | Therapie. Vol. 26, Pg. 831, 1971. |