-
Name
5-methylthiophene-3-carboxylic acid
- EINECS
- CAS No. 19156-50-4
- Article Data2
- CAS DataBase
- Density 1.319 g/cm3
- Solubility
- Melting Point 131-132 °C
- Formula C6H6O2S
- Boiling Point 274.7 °C at 760 mmHg
- Molecular Weight 142.178
- Flash Point 120 °C
- Transport Information
- Appearance
- Safety 26
- Risk Codes 36
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 2-Methyl-4-thiophenecarboxylicacid;5-Methylthiophene-3-carboxylic acid;
- PSA 65.54000
- LogP 1.75470
3-Thiophenecarboxylicacid, 5-methyl- 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. |
Related Products
- 3-Thiophenecarboxylicacid, 2-(acetylamino)-4,5-dimethyl-
- 3-Thiophenecarboxylicacid, 2-(methylthio)-
- 3-Thiophenecarboxylicacid, 2,5-dichloro-, methyl ester
- 3-Thiophenecarboxylicacid, 2,5-dimethyl-
- 3-Thiophenecarboxylicacid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-, 1,1-dimethylethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-4-(2-furanyl)-, ethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-4-(4-chlorophenyl)-, ethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-4-(4-fluorophenyl)-, ethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester
- 19157-66-5
- 19158-51-1
- 191595-63-8
- 191599-51-6
- 191602-54-7
- 191602-60-5
- 191602-76-3
- 191604-88-3
- 191605-10-4
- 191606-78-7
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