-
Name
Methyl 3,3,3-trifluoroalaninate
- EINECS
- CAS No. 27240-44-4
- Article Data2
- CAS DataBase
- Density 1.312g/cm3
- Solubility
- Melting Point 168-170°C
- Formula C4H6F3NO2
- Boiling Point 147.499 °C at 760 mmHg
- Molecular Weight 157.092
- Flash Point 43.006 °C
- Transport Information
- Appearance
-
Safety
Hazard Codes T Safety Statements 22-24/25 Hazard Note Toxic - Risk Codes 36
-
Molecular Structure
-
Hazard Symbols
- 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;
- PSA 52.32000
- LogP 0.74930
Methyl 3,3,3-trifluoroalaninate Specification
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.
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