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3-(Trifluoromethyl)-D-phenylalanine

  • Name 3-(Trifluoromethyl)-D-phenylalanine
  • EINECSN/A
  • CAS No. 14464-67-6
  • Density1.364 g/cm3
  • PSA63.32000
  • LogP2.36010
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC10H10F3NO2
  • Boiling Point301.2 °C at 760 mmHg
  • Molecular Weight233.19
  • Flash Point135.9 °C
  • Transport InformationN/A
  • Appearancewhite powder
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 14464-67-6 (D-3-TRIFLUOROMETHYLPHENYLALANINE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data7

3-(Trifluoromethyl)-D-phenylalanine Specification

The IUPAC name of 3-(Trifluoromethyl)-D-phenylalanine is (2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid. With the CAS registry number 14464-67-6, it is also named as D-Phenylalanine,3-(trifluoromethyl)-. The product's categories are Amino Acids; Amino Acid Derivatives; A-amino. Besides, it is white powder, which should be stored at -15 °C. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C10H10F3NO2 and molecular weight is 233.19.

The other characteristics of 3-(Trifluoromethyl)-D-phenylalanine can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.82; (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: 37.3 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 50.47 cm3; (15)Molar Volume: 170.9 cm3; (16)Polarizability: 20×10-24cm3; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.364 g/cm3; (19)Flash Point: 135.9 °C; (20)Enthalpy of Vaporization: 57.16 kJ/mol; (21)Boiling Point: 301.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000475 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cccc(c1)C[C@H](C([O-])=O)[NH3+]
(2)InChI: InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
(3)InChIKey: BURBNIPKSRJAIQ-MRVPVSSYBH
(4)Std. InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
(5)Std. InChIKey: BURBNIPKSRJAIQ-MRVPVSSYSA-N

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