-
Name
(R)-5-Chloro-α-(cyclopropylethynyl)-2-amino-α-(trifluoromethyl) benzenemethanol
- EINECS
- CAS No. 927812-33-7
- Article Data42
- CAS DataBase
- Density 1.46 g/cm3
- Solubility
- Melting Point 133-135°C
- Formula C13H11ClF3NO
- Boiling Point 425.1 °C at 760 mmHg
- Molecular Weight 289.685
- Flash Point 210.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms (aR)-2-amino-5-chloro-a-(2-cyclopropylethynyl)-a-(trifluoromethyl)benzenemethanol;(R)-5-Chloro-a-(cyclopropylethynyl)-2-amino-a-(trifluoromethyl) benzenemethanol;(aR)-2-amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol;(2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;
- PSA 46.25000
- LogP 3.66670
(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)benzenemethanol Specification
The (R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)benzenemethanol, with the CAS number 927812-33-7, is also called (aR)-2-amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol. The systematic name is (2R)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol. Its molecular formula is C13H11ClF3NO. This chemical belongs to the following product categories: (1)Chiral Reagents; (2)Intermediates; (3)Intermediates & Fine Chemicals; (4)Pharmaceuticals.
The properties of the (R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)benzenemethanol are: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 441.47; (6)ACD/BCF (pH 7.4): 436.45; (7)ACD/KOC (pH 5.5): 2721.1; (8)ACD/KOC (pH 7.4): 2690.22; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 65.46 cm3; (15)Molar Volume: 198.1 cm3; (16)Polarizability: 25.95×10-24cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Enthalpy of Vaporization: 71.65 kJ/mol; (19)Vapour Pressure: 5.54×10-8 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-/m1/s1
(3)InChIKey: KEMUGFRERPPUHB-GFCCVEGCBT
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