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| CAS No.: | 71050-40-3 |
|---|---|
| Name: | 4-METHOXYTHIOPHENE-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C6H6O3S |
| Molecular Weight: | 158.178 |
| Synonyms: | 4-Methoxythiophene-3-carboxylicacid;4-methoxythiophene-3-carboxylic acid;3-thiophenecarboxylic acid, 4-methoxy-;4-Methoxythiophene-3-carboxylic acid; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 105 °C |
| Boiling Point: | 295.693 °C at 760 mmHg |
| Flash Point: | 132.631 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 74.77000 |
| LogP: | 1.45490 |
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Specification
The 3-Thiophenecarboxylicacid, 4-methoxy-, with cas registry number of 71050-40-3, has the systematic name of 4-methoxythiophene-3-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H6O3S.
The characteristics of 3-Thiophenecarboxylicacid, 4-methoxy- are as followings: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.308; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 74.77 Å2; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 38.246 cm3; (13)Molar Volume: 115.445 cm3; (14)Polarizability: 15.162×10-24cm3; (15)Surface Tension: 51.48 dyne/cm; (16)Density: 1.37 g/cm3; (17)Flash Point: 132.631 °C; (18)Enthalpy of Vaporization: 56.543 kJ/mol; (19)Boiling Point: 295.693 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cscc1C(=O)O
(2)InChI: InChI=1/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)
(3)InChIKey: KEYPLCJVNVJJQK-UHFFFAOYAN