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| CAS No.: | 40808-24-0 |
|---|---|
| Name: | 4,5-DIMETHYLTHIOPHENE-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C7H8O2S |
| Molecular Weight: | 156.205 |
| Synonyms: | 4,5-Dimethylthiophene-2-carboxylicacid;4,5-Dimethyl-thiophene-2-carboxylic acid; |
| Density: | 1.259 g/cm3 |
| Melting Point: | 206-211 °C |
| Boiling Point: | 290.6 °C at 760 mmHg |
| Flash Point: | 129.5 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 65.54000 |
| LogP: | 2.06310 |
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Specification
The CAS register number of 2-Thiophenecarboxylicacid, 4,5-dimethyl- is 40808-24-0. It also can be called as 4,5-Dimethyl-thiophene-2-carboxylic acid and the systematic name about this chemical is 4,5-dimethylthiophene-2-carboxylic acid. The molecular formula about this chemical is C7H8O2S and the molecular weight is 156.2. It belongs to the following product categories which include Thiophene & Benzothiophene; Building Blocks; Heterocyclic Building Blocks; Thiophenes and so on. This chemical is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Physical properties about 2-Thiophenecarboxylicacid, 4,5-dimethyl- are: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 0.93; (3)ACD/LogD (pH 7.4): -0.48; (4)ACD/BCF (pH 5.5): 1.27; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.87; (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: 54.54Å2; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 41.21 cm3; (14)Molar Volume: 123.9 cm3; (15)Polarizability: 16.33x10-24cm3; (16)Surface Tension: 48.8 dyne/cm; (17)Enthalpy of Vaporization: 55.97 kJ/mol; (18)Boiling Point: 290.6 °C at 760 mmHg; (19)Vapour Pressure: 0.000945 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1sc(c(c1)C)C
(2)InChI: InChI=1/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
(3)InChIKey: RZCDKLUMNAKVFB-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
(5)Std. InChIKey: RZCDKLUMNAKVFB-UHFFFAOYSA-N