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| CAS No.: | 209414-27-7 |
|---|---|
| Name: | (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol |
| Article Data: | 34 |
| Molecular Structure: | |
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| Formula: | C13H11ClF3NO |
| Molecular Weight: | 289.685 |
| Synonyms: | Benzenemethanol,2-amino-5-chloro-a-(cyclopropylethynyl)-a-(trifluoromethyl)-, (aS)- (9CI);(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol;(aS)-2-Amino-5-chloro-a-(cyclopropylethynyl)-a-(trifluoromethyl)benzenemethanol; |
| Density: | 1.462 g/cm3 |
| Boiling Point: | 425.052 °C at 760 mmHg |
| Flash Point: | 210.864 °C |
| PSA: | 46.25000 |
| LogP: | 3.66670 |
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Specification
The (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol, with the CAS registry number 209414-27-7, is also known as (S)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)-benzenemethanol. This chemical's molecular formula is C13H11ClF3NO and molecular weight is 289.68. Its systematic name is called (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
Physical properties about (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 441; (6)ACD/BCF (pH 7.4): 436; (7)ACD/KOC (pH 5.5): 2721; (8)ACD/KOC (pH 7.4): 2690; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 65.466 cm3; (14)Molar Volume: 198.186 cm3; (15)Surface Tension: 51.906 dyne/cm; (16)Density: 1.462 g/cm3; (17)Flash Point: 210.864 °C; (18)Enthalpy of Vaporization: 71.647 kJ/mol; (19)Boiling Point: 425.052 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)[C@](O)(C#CC1CC1)c2cc(Cl)ccc2N
(2)InChI: InChI=1/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
(3)InChIKey: KEMUGFRERPPUHB-LBPRGKRZBJ