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| CAS No.: | 89166-85-8 |
|---|---|
| Name: | 5-CHLORO-4-NITROTHIOPHENE-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C5H2ClNO4S |
| Molecular Weight: | 207.594 |
| Synonyms: | AKOS 92419;5-CHLORO-4-NITROTHIOPHENE-2-CARBOXYLIC ACID;5-CHLORO-4-NITROTHIOPHENE-2-CARBOXYLIC ACID, 95+%;5-Chloro-4-nitrothiophene-2-carboxylic acid ,97% |
| EINECS: | 604-604-1 |
| Density: | 1.801g/cm3 |
| Boiling Point: | 390.406 °C at 760 mmHg |
| Flash Point: | 189.911 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 7/47-36/37 |
| PSA: | 111.36000 |
| LogP: | 2.53110 |
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- Total:22 Page 1 of 1 1
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Specification
The 2-Thiophenecarboxylicacid, 5-chloro-4-nitro-, with CAS registry number 89166-85-8, belongs to the following product category: API intermediates. It has the systematic name of 5-chloro-4-nitrothiophene-2-carboxylic acid. And the chemical formula of this chemical is C5H2ClNO4S.
Physical properties of 2-Thiophenecarboxylicacid, 5-chloro-4-nitro-: (1)ACD/LogP: 2.77; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 111.36 Å2; (11)Index of Refraction: 1.669; (12)Molar Refractivity: 43.008 cm3; (13)Molar Volume: 115.235 cm3; (14)Polarizability: 17.05×10-24cm3; (15)Surface Tension: 79.334 dyne/cm; (16)Density: 1.801 g/cm3; (17)Flash Point: 189.911 °C; (18)Enthalpy of Vaporization: 67.488 kJ/mol; (19)Boiling Point: 390.406 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(sc1Cl)C(O)=O
(2)InChI: InChI=1/C5H2ClNO4S/c6-4-2(7(10)11)1-3(12-4)5(8)9/h1H,(H,8,9)
(3)InChIKey: FZKDYXWPDMALDM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C5H2ClNO4S/c6-4-2(7(10)11)1-3(12-4)5(8)9/h1H,(H,8,9)
(5)Std. InChIKey: FZKDYXWPDMALDM-UHFFFAOYSA-N