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CAS No.: | 26421-32-9 |
---|---|
Name: | 2,5-DIMETHYLTHIOPHENE-3-CARBOXYLIC ACID |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H8O2S |
Molecular Weight: | 156.205 |
Synonyms: | 2,5-Dimethyl-3-thiophenecarboxylicacid; |
Density: | 1.259 g/cm3 |
Melting Point: | 117-118 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 278.8 °C at 760 mmHg |
Flash Point: | 122.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 65.54000 |
LogP: | 2.06310 |
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The 3-Thiophenecarboxylicacid, 2,5-dimethyl-, with the CAS registry number 26421-32-9, is also known as 2,5-Dimethyl-3-thiophenecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Thiophenes & Benzothiophenes; Carboxylic Acids; Thiophenes & Benzothiophenes. This chemical's molecular formula is C7H8O2S and molecular weight is 156.2. What's more, its systematic name is called 2,5-Dimethylthiophene-3-carboxylic acid. This chemicals may cause inflammation to the skin or other mucous membranes.
Physical properties about 3-Thiophenecarboxylicacid, 2,5-dimethyl- are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/BCF (pH 5.5): 5.02; (5)Vapour Pressure: 0.00199 mmHg at 25 °C; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 60.89; (8)ACD/KOC (pH 7.4): 1.22; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 41.21 cm3; (15)Molar Volume: 123.9 cm3; (16)Surface Tension: 48.8 dyne/cm; (17)Density: 1.259 g/cm3; (18)Flash Point: 122.4 °C; (19)Enthalpy of Vaporization: 54.66 kJ/mol; (20)Boiling Point: 278.8 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(sc(c1)C)C
(2) InChI: InChI=1/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
(3) InChIKey: XBLLEMNSMZZDRB-UHFFFAOYAD