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| CAS No.: | 18480-53-0 |
|---|---|
| Name: | 3,4-DICHLOROISOTHIAZOLE-5-CARBOXYLIC ACID |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C4HCl2NO2S |
| Molecular Weight: | 198.029 |
| Synonyms: | 3,4-Dichloro-5-carboxyisothiazole;3,4-Dichloroisothiazol-5-carboxylic acid;3,4-Dichloroisothiazole-5-carboxylicacid;Pennwalt TD 1123;TD 1123; |
| Density: | 1.824 g/cm3 |
| Melting Point: | 175-177 °C |
| Boiling Point: | 205.9 °C at 760 mmHg |
| Flash Point: | 78.4 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 78.43000 |
| LogP: | 2.14810 |
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Specification
The 3,4-Dichloroisothiazole-5-carboxylic acid is an organic compound with the formula C4HCl2NO2S. The IUPAC name of this chemical is 3,4-dichloro-1,2-thiazole-5-carboxylic acid. With the CAS registry number 18480-53-0, it is also named as 3,4-Dichloro-5-isothiazolecarboxylate. In addition, the molecular weight is 198.03.
The other characteristics of 3,4-Dichloroisothiazole-5-carboxylic acid can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.63; (4)ACD/LogD (pH 7.4): -1.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 39.44 cm3; (15)Molar Volume: 108.5 cm3; (16)Surface Tension: 74 dyne/cm; (17)Enthalpy of Vaporization: 46.75 kJ/mol; (18)Vapour Pressure: 0.147 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 196.910504; (21)MonoIsotopic Mass: 196.910504; (22)Topological Polar Surface Area: 78.4; (23)Heavy Atom Count: 10; (24)Complexity: 156.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1snc(Cl)c1Cl
2. InChI:InChI=1/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
3. InChIKey:HQZKNCJWLIWCSV-UHFFFAOYAD
4. Std. InChI:InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
5. Std. InChIKey:HQZKNCJWLIWCSV-UHFFFAOYSA-N