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| CAS No.: | 13652-09-0 |
|---|---|
| Name: | 2,2,2-TRIFLUORO-1-PHENYL-ETHYLAMINE HCL |
| Molecular Structure: | |
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|
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| Formula: | C8H9ClF3N |
| Molecular Weight: | 211.614 |
| Synonyms: | Benzenemethanamine,a-(trifluoromethyl)-,hydrochloride (9CI);Benzylamine, a-(trifluoromethyl)-, hydrochloride (8CI);(2,2,2-Trifluoro-1-phenylethyl)amine hydrochloride;2,2,2-trifluoro-1-phenylethan-1-amine hydrochloride;2,2,2-trifluoro-1-phenylethanamine hydrochloride (1:1); |
| Melting Point: | 180 °C (sublm) |
| Boiling Point: | 237.7 °C at 760 mmHg |
| Flash Point: | 97.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 26 |
| PSA: | 26.02000 |
| LogP: | 3.75100 |
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Specification
The Benzenemethanamine, a-(trifluoromethyl)-,hydrochloride (1:1), with the CAS registry number 13652-09-0, has the systematic name of 2,2,2-trifluoro-1-phenylethanamine hydrochloride (1:1). It is a kind of irritant chemical. And the molecular formula of this chemical is C8H9ClF3N.
The physical properties of Benzenemethanamine, a-(trifluoromethyl)-,hydrochloride (1:1) are as following: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 4.5; (6)ACD/BCF (pH 7.4): 17.49; (7)ACD/KOC (pH 5.5): 68.74; (8)ACD/KOC (pH 7.4): 267.07; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.02 Å2; (13)Flash Point: 97.6 °C; (14)Enthalpy of Vaporization: 48.42 kJ/mol; (15)Boiling Point: 237.7 °C at 760 mmHg; (16)Vapour Pressure: 0.0356 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.NC(c1ccccc1)C(F)(F)F
(2)InChI: InChI=1/C8H8F3N.ClH/c9-8(10,11)7(12)6-4-2-1-3-5-6;/h1-5,7H,12H2;1H
(3)InChIKey: LCQGOISHUDYBOS-UHFFFAOYAZ