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CAS No.: | 123418-70-2 |
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Name: | 3-Thiophenecarboxylic acid, 4,5-dichloro- |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H2Cl2O2S |
Molecular Weight: | 197.042 |
Synonyms: | 4, 5-Dichlorothiophene-3-carboxylic acid; |
Density: | 1.708 g/cm3 |
Boiling Point: | 309.7 °C at 760 mmHg |
Flash Point: | 141.1 °C |
PSA: | 65.54000 |
LogP: | 2.75310 |
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The 3-Thiophenecarboxylicacid, 4, 5-dichloro-, with the CAS registry number of 123418-70-2, is also known as 4, 5-Dichloro-3-thiophenecarboxylic acid. This chemical's molecular formula is C5H2Cl2O2S and molecular weight is 197.03918. What's more, its systematic name is called 4, 5-Dichlorothiophene-3-carboxylic acid.
Physical properties about 3-Thiophenecarboxylicacid, 4, 5-dichloro- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.33; (8)ACD/KOC (pH 7.4): 1; (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: 1.636; (14)Molar Refractivity: 41.35 cm3; (15)Molar Volume: 115.3 cm3; (16)Surface Tension: 62.4 dyne/cm; (17)Density: 1.708 g/cm3; (18)Flash Point: 141.1 °C; (19)Enthalpy of Vaporization: 58.12 kJ/mol; (20)Boiling Point: 309.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000272 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1csc(Cl)c1Cl
(2) InChI: InChI=1/C5H2Cl2O2S/c6-3-2(5(8)9)1-10-4(3)7/h1H,(H,8,9)
(3) InChIKey: BXCIVCFRSLPEFH-UHFFFAOYAC