-
Name
(S)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid hydrochloride
- EINECS
- CAS No. 270065-73-1
- Density 1.318
- Solubility
- Melting Point
- Formula C11H13ClF3NO2
- Boiling Point 322.5 °C at 760 mmHg
- Molecular Weight 283.67
- Flash Point 148.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (3S)-3-Amino-4-[2-(trifluoromethyl)phenyl]butanoic acid hydrochloride (1:1);Benzenebutanoic acid, β-amino-2-(trifluoromethyl)-, (betaS)-, hydrochloride (1:1);(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid-HCl;
- PSA 63.32000
- LogP 3.55220
(S)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid hydrochloride Specification
The (S)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid hydrochloride, with the CAS registry number 270065-73-1, is also known as Benzenebutanoic acid, β-amino-2-(trifluoromethyl)-, (betaS)-, hydrochloride (1:1). It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C11H13ClF3NO2 and molecular weight is 283.67. What's more, its systematic name is (3S)-3-amino-4-[2-(trifluoromethyl)phenyl]butanoic acid hydrochloride.
Physical properties of (S)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid hydrochloride are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 29.54 Å2; (10)Flash Point: 148.9 °C; (11)Enthalpy of Vaporization: 59.58 kJ/mol; (12)Boiling Point: 322.5 °C at 760 mmHg; (13)Vapour Pressure: 0.000114 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C[C@H](N)CC(=O)O.Cl
(2)InChI: InChI=1S/C11H12F3NO2.ClH/c12-11(13,14)9-4-2-1-3-7(9)5-8(15)6-10(16)17;/h1-4,8H,5-6,15H2,(H,16,17);1H/t8-;/m0./s1
(3)InChIKey: JXUKTUCRFQNQGB-QRPNPIFTSA-N
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