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CAS No.: | 27240-44-4 | ||||||
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Name: | Methyl 3,3,3-trifluoroalaninate | ||||||
Article Data: | 2 | ||||||
Molecular Structure: | |||||||
Formula: | C4H6F3NO2 | ||||||
Molecular Weight: | 157.092 | ||||||
Synonyms: | Methyl 3,3,3-trifluoroalaninate hydrochloride;dl-3,3,3-TrifluoroAlanineMethylesterHydrochloride;Methyl2-amino-3,3,3-trifluoropropanoatehydrochloride;Dl-3,3,3-Trifluoroalanine,MethylEster,HclSalt; | ||||||
Density: | 1.312g/cm3 | ||||||
Melting Point: | 168-170°C | ||||||
Boiling Point: | 147.499 °C at 760 mmHg | ||||||
Flash Point: | 43.006 °C | ||||||
Hazard Symbols: | |||||||
Risk Codes: | 36 | ||||||
Safety: |
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PSA: | 52.32000 | ||||||
LogP: | 0.74930 |
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The Methyl 3,3,3-trifluoroalaninate with cas registry number of 27240-44-4, is also called dl-3,3,3-TrifluoroAlanineMethylesterHydrochloride; Methyl2-amino-3,3,3-trifluoropropanoatehydrochloride.
Physical properties of Methyl 3,3,3-trifluoroalaninate: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.553; (4)ACD/LogD (pH 7.4): 0.554; (5)ACD/BCF (pH 5.5): 1.549; (6)ACD/BCF (pH 7.4): 1.551; (7)ACD/KOC (pH 5.5): 47.581; (8)ACD/KOC (pH 7.4): 47.655; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.362; (14)Molar Refractivity: 26.306 cm3; (15)Molar Volume: 118.49 cm3; (16)Polarizability: 10.429×10-24cm3; (17)Surface Tension: 25.421 dyne/cm; (18)Enthalpy of Vaporization: 38.447 kJ/mol; (19)Vapour Pressure: 4.412 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
Methyl 3,3,3-trifluoroalaninate is also harmful by inhalation and if swallowed. So avoid to breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure: (1)SMILES:COC(=O)C(C(F)(F)F)N; (2)InChI:InChI=1/C4H6F3NO2/c1-10-3(9)2(8)4(5,6)7/h2H,8H2,1H3; (3)InChIKey:MPSBBPUJPYCDGC-UHFFFAOYAC.