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| CAS No.: | 134297-36-2 |
|---|---|
| Name: | 3,3,3-Trifluoroalanine methyl ester hydrochloride |
| Molecular Structure: | |
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| Formula: | C4H7ClF3NO2 |
| Molecular Weight: | 193.55 |
| Synonyms: | 3,3,3-TRIFLUOROALANINE METHYL ESTER HYDROCHLORIDE;Methyl (2R)-2-aMino-3,3,3-trifluoropropanoate hydrochloride;Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride, Methyl 3,3,3-trifluoro-DL-alaninate hydrochloride |
| Melting Point: | 165.0 °C(Solv: methanol (67-56-1)) |
| Boiling Point: | 193.5 °C at 760 mmHg |
| Flash Point: | 70.8 °C |
| PSA: | 52.32000 |
| LogP: | 1.55130 |
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Specification
The 3,3,3-Trifluoroalanine methyl ester hydrochloride, with CAS registry number 134297-36-2, has the systematic name of methyl 2-amino-3,3,3-trifluoro-propanoate hydrochloride. Besides this, it is also called Methyl 3,3,3-trifluoroalaninate hydrochloride. And the chemical formula of this chemical is C4H7ClF3NO2.
Physical properties of 3,3,3-Trifluoroalanine methyl ester hydrochloride: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.8; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 52.32 Å2; (9)Flash Point: 70.8 °C; (10)Enthalpy of Vaporization: 43.84 kJ/mol; (11)Boiling Point: 193.5 °C at 760 mmHg; (12)Vapour Pressure: 0.393 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(N)C(=O)OC.Cl
(2)InChI: InChI=1/C4H6F3NO2.ClH/c1-10-3(9)2(8)4(5,6)7;/h2H,8H2,1H3;1H
(3)InChIKey: HFMMPCAGCWNDCW-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C4H6F3NO2.ClH/c1-10-3(9)2(8)4(5,6)7;/h2H,8H2,1H3;1H
(5)Std. InChIKey: HFMMPCAGCWNDCW-UHFFFAOYSA-N