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CAS No.: | 52516-30-0 |
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Name: | 3-(TRIFLUOROMETHYL)PHENETHYLAMINE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H10F3N |
Molecular Weight: | 189.18 |
Synonyms: | 2-(3-Trifluoromethylphenyl)ethanamine;2-(3-Trifluoromethylphenyl)ethylamine;3-Trifluoromethylphenethylamine;m-(Trifluoromethyl)phenethylamine;b-3-Trifluoromethylphenylethylamine; |
EINECS: | 257-988-3 |
Density: | 1.186g/cm3 |
Boiling Point: | 200.9 °C at 760 mmHg |
Flash Point: | 81.3 °C |
Appearance: | Clear colorless to pale yellow liquid |
Hazard Symbols: | R34:Causes burns.; |
Risk Codes: | 34 |
Safety: | 45-36/37/39-25 |
PSA: | 26.02000 |
LogP: | 2.90690 |
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The 3-Trifluoromethylphenethylamine, with CAS registry number 52516-30-0, has the systematic name of 2-[3-(trifluoromethyl)phenyl]ethanamine. This chemical is a kind of clear colorless to pale yellow liquid. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C9H10F3N. What's more, its EINECS is 257-988-3.
Physical properties of 3-Trifluoromethylphenethylamine: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.04; (4)ACD/LogD (pH 7.4): -0.23; (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): 1.66; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 44.31 cm3; (15)Molar Volume: 159.4 cm3; (16)Polarizability: 17.56×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 81.3 °C; (20)Enthalpy of Vaporization: 43.71 kJ/mol; (21)Boiling Point: 200.9 °C at 760 mmHg; (22)Vapour Pressure: 0.317 mmHg at 25°C.
Uses of 3-Trifluoromethylphenethylamine: it can be used to produce C18H19F6N3O
4S2. This reaction will need reagent imidodisulfuryl chloride, Et3N and solvent acetonitrile. The reaction time is 15 hour(s) with reaction temperature of 25 ℃. The yield is about 65%.When you are using this chemical, please be cautious about it as the following:
The 3-Trifluoromethylphenethylamine may cause burns. You should avoid contact with eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(c1)CCN
(2)InChI: InChI=1/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
(3)InChIKey: BPVYCXMGJPKOTQ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
(5)Std. InChIKey: BPVYCXMGJPKOTQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 132mg/kg (132mg/kg) | "International Symposium on Amphetamines and Related Compounds, Proceedings, Mario Negri Institute for Pharmacological Research, Milan, 1969," Costa, E., and S. Garattini, eds., New York, Raven Press, 1970Vol. -, Pg. 21, 1970. |