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| CAS No.: | 72850-64-7 |
|---|---|
| Name: | benzyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate |
| Molecular Structure: | |
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|
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| Formula: | C12H7 Cl F3 N O2 S |
| Molecular Weight: | 321.707 |
| Synonyms: | Flurazole;Screen |
| Density: | 1.488g/cm3 |
| Melting Point: | 52 °C |
| Boiling Point: | 413.6oC at 760 mmHg |
| Flash Point: | 203.9oC |
| Hazard Symbols: |
|
| Risk Codes: | 51/53 |
| Safety: | Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of SOx, NOx, F−, and Cl−. |
| PSA: | 67.43000 |
| LogP: | 4.17230 |
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Chemistry
Molecule structure of Benzyl 2-chloro-4-(trifluoromethyl)-5-thiazolecarboxylate (CAS NO.72850-64-7):
IUPAC Name: Benzyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Molecular Weight: 321.70269 g/mol
Molecular Formula: C12H7ClF3NO2S
Density: 1.488 g/cm3
Boiling Point: 413.6 °C at 760 mmHg
Flash Point: 203.9 °C
Index of Refraction: 1.549
Molar Refractivity: 68.86 cm3
Molar Volume: 216.1 cm3
Polarizability: 27.29×10-24 cm3
Surface Tension: 43.3 dyne/cm
Enthalpy of Vaporization: 66.64 kJ/mol
Vapour Pressure: 4.75E-07 mmHg at 25 °C
XLogP3-AA: 4.5
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Exact Mass: 320.983811
MonoIsotopic Mass: 320.983811
Topological Polar Surface Area: 39.2
Heavy Atom Count: 20
Complexity: 350
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=C(N=C(S2)Cl)C(F)(F)F
InChI: InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: MKQSWTQPLLCSOB-UHFFFAOYSA-N
EINECS: 276-942-3
Product Categories: Building Blocks; Thiazole
Toxicity Data With Reference
| 1. | orl-rat LD50:5010 mg/kg | 85AREA Agricultural Chemicals. 3 (1986),123. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
N
Risk Statements: 51/53
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 61
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of SOx, NOx, F−, and Cl−.
Specification
Benzyl 2-chloro-4-(trifluoromethyl)-5-thiazolecarboxylate (CAS NO.72850-64-7) is also named as BRN 1019538 ; Flurazole ; Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-thiazolecarboxylate ; Screen ; 5-Thiazolecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester ; Benzyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate . Benzyl 2-chloro-4-(trifluoromethyl)-5-thiazolecarboxylate (CAS NO.72850-64-7) is low toxic. It is flammable. It will produce toxic nitrogen oxides, sulfur oxides, fluoride and chloride smoke when buring. So the storage environment should be ventilate, low-temperature and dry.