Products Categories
| CAS No.: | 54851-13-7 |
|---|---|
| Name: | 2-(acetyloxy)benzoic acid - 2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol (1:1) |
| Molecular Structure: | |
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| Formula: | C13H17F3N2O•C9H8O4 |
| Molecular Weight: | 454.49 |
| Boiling Point: | 369.9°C at 760 mmHg |
| Flash Point: | 177.5°C |
| Hazard Symbols: | Moderately toxic by ingestion. |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and F−. |
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Chemistry
Molecule structure of 4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol mono(2-(acetyloxy)benzoate) (salt) (CAS NO.54851-13-7) :
IUPAC Name: 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
Molecular Weight: 454.43951 g/mol
Molecular Formula: C22H25F3N2O5
Boiling Point: 369.9 °C at 760 mmHg
Flash Point: 177.5 °C
Enthalpy of Vaporization: 65.07 kJ/mol
Vapour Pressure: 3.98E-06 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 10
Rotatable Bond Count: 6
Exact Mass: 454.171557
MonoIsotopic Mass: 454.171557
Topological Polar Surface Area: 90.3
Heavy Atom Count: 32
Complexity: 489
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O.C1CN(CCN1CCO)C2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C13H17F3N2O.C9H8O4/c14-13(15,16)11-2-1-3-12(10-11)18-6-4-17(5-7-18)8-9-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-3,10,19H,4-9H2;2-5H,1H3,(H,11,12)
InChIKey of 4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol mono(2-(acetyloxy)benzoate) (salt) (CAS NO.54851-13-7) : RWKNYCHKTYXTFQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-mus LD50:650 mg/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3857945 . |
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and F−.
Specification
4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol mono(2-(acetyloxy)benzoate) (salt) (CAS NO.54851-13-7) is also called 2-(4-m-Trifluoromethylphenylpiperazino)ethanol mono-2-acetoxybenzoate ; Benzoic acid, 2-(acetyloxy)-, compd. with 4-(3-
(trifluoromethyl)phenyl)-1-piperazineethanol ; SLB 261 ; 1-Piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, mono(2-
(acetyloxy)benzoate) (salt) .