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| CAS No.: | 85721-24-0 |
|---|---|
| Name: | calcium bis[4-(p-chlorophenyl)-2-phenylthiazol-5-acetate] |
| Molecular Structure: | |
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|
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| Formula: | C17H12 Cl N O2 S . 1/2 Ca |
| Molecular Weight: | 368.88 |
| Synonyms: | 5-Thiazoleaceticacid, 4-(4-chlorophenyl)-2-phenyl-, calcium salt (9CI) |
| EINECS: | 288-435-4 |
| Boiling Point: | 556.2 °C at 760 mmHg |
| Flash Point: | 290.2 °C |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of SOx, NOx, and Cl−. See also CALCIUM COMPOUNDS. |
| PSA: | 162.52000 |
| LogP: | 6.84580 |
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Chemistry
IUPAC Name: calcium 2-[4-(4-chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetate
Empirical Formula: C34H22CaCl2N2O4S2
Molecular Weight: 697.6635g/mol
H-Bond Donor: 0
H-Bond Acceptor: 6
Rotatable Bond Count: 6
Exact Mass: 696.002395
MonoIsotopic Mass: 696.002395
Topological Polar Surface Area: 106
Heavy Atom Count: 45
Formal Charge: 0
Complexity: 375
Flash Point: 290.2 °C
Enthalpy of Vaporization: 88.15 kJ/mol
Boiling Point: 556.2 °C at 760 mmHg
Vapour Pressure: 3.3E-13 mmHg at 25°C
Canonical SMILES: C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)[O-])C3=CC=C(C=C3)Cl.C1=CC=C(C=C1)C2=NC(=
C(S2)CC(=O)[O-])C3=CC=C(C=C3)Cl.[Ca+2]
InChI: InChI=1S/2C17H12ClNO2S.Ca/c2*18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12;/h2*1-9H,10H2,(H,20,21);/q;;+2/p-2
InChIKey: WGCKYSZZBQAHJJ-UHFFFAOYSA-L
Structure of Calcium 4-(p-chlorophenyl)-2-phenyl-5-thiazoleacetate (CAS NO.85721-24-0):
Toxicity Data With Reference
| 1. | orl-rat LD50:860 mg/kg | CMROCX Current Medical Research and Opinion. 6 (1979),53. | ||
| 2. | orl-mus LD50:1353 mg/kg | CMROCX Current Medical Research and Opinion. 6 (1979),53. |
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of SOx, NOx, and Cl−. See also CALCIUM COMPOUNDS.
Specification
Calcium 4-(p-chlorophenyl)-2-phenyl-5-thiazoleacetate , its cas register number is 85721-24-0. It also can be called 4-(p-Chlorophenyl)-2-phenyl-5-thiazoleacetic acid calcium salt ; Calcium 2-phenyl-4-chlorophenyl5thiazoleacetate ; EINECS288-435-4 and Fentiazac calcium salt . Calcium 4-(p-chlorophenyl)-2-phenyl-5-thiazoleacetate (CAS NO.85721-24-0) is moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of SOx, NOx, and Cl−.