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| CAS No.: | 180263-44-9 |
|---|---|
| Name: | 3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H10F3NO2 |
| Molecular Weight: | 233.19 |
| Synonyms: | Benzenepropanoic acid, β-amino-4-(trifluoromethyl)-;3-Amino-3-(4-trifluoromethyl-phenyl)-propionic acid;DL-β-(4-Trifluoromethylphenyl)alanine; |
| Density: | 1.361 g/cm3 |
| Boiling Point: | 317 °C at 760 mmHg |
| Flash Point: | 145.5 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 63.32000 |
| LogP: | 2.88020 |
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- Total:29 Page 1 of 1 1
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Specification
The 3-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid, with the CAS registry number 180263-44-9, is also called Benzenepropanoic acid, β-amino-4-(trifluoromethyl)-. It belongs to the product category of B-Amino. And the molecular formula of the chemical is C10H10F3NO2.
The characteristics of 3-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.01; (4)ACD/LogD (pH 7.4): -1.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 50.51 cm3; (15)Molar Volume: 171.3 cm3; (16)Polarizability: 20.02×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 145.5 °C; (20)Enthalpy of Vaporization: 58.95 kJ/mol; (21)Boiling Point: 317 °C at 760 mmHg; (22)Vapour Pressure: 0.000166 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C(N)CC(=O)O
(2)InChI: InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
(3)InChIKey: ABDRZHVLIRZFQO-UHFFFAOYAN