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Benzenepropanoic acid, b-amino-3-(trifluoromethyl)-, (bS)- (719995-40-1)

Identification
Name:Benzenepropanoic acid, b-amino-3-(trifluoromethyl)-, (bS)-
Synonyms:H-BETA-PHE(3-CF3)-OH;H-D-PHG(3-CF3)-(C*CH2)OH;RARECHEM LK HW 0018;(S)-3-AMINO-3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID;(S)-3-AMINO-3-[3-(TRIFLUOROMETHYL)PHENYL]PROPANOIC ACID;H-b-Phe(3-CF3)-OH
CAS:719995-40-1
Molecular Formula: C10H10 F3 N O2
Molecular Weight: 233.19
InChI: InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
Molecular Structure: (C10H10F3NO2) H-BETA-PHE(3-CF3)-OH;H-D-PHG(3-CF3)-(C*CH2)OH;RARECHEM LK HW 0018;(S)-3-AMINO-3-(3-TRIFLUOROMETHYL-P...
Properties
Flash Point: 132.3°C
Boiling Point: 295.2°C at 760 mmHg
Density:1.361g/cm3
Refractive index:1.501
Specification:

The (S)-3-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid with cas registry number of 719995-40-1, belongs to the following product categories: (1)3-Amino-3-phenylpropanoic Acid Analogs; (2)B-Amino. It  has the systematic name of (3S)-3-ammonio-3-[3-(trifluoromethyl)phenyl]propanoate.

Physical properties about this chemical are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 37.3 Å2; (7)Index of Refraction: 1.501; (8)Molar Refractivity: 50.51 cm3; (9)Molar Volume: 171.3 cm3; (10)Polarizability: 20.02×10-24cm3; (11)Surface Tension: 39.8 dyne/cm; (12)Enthalpy of Vaporization: 56.49 kJ/mol; (13)Vapour Pressure: 0.0007 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: FC(F)(F)c1cccc(c1)[C@@H]([NH3+])CC([O-])=O;
(2)InChI: InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1;
(3)InChIKey: WZXBASRNQXYUIP-QMMMGPOBBJ;
(4)Std. InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1;
(5)Std. InChIKey: WZXBASRNQXYUIP-QMMMGPOBSA-N

 

 

Flash Point: 132.3°C
Safety Data
 

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