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2,3,4,5-Tetrafluoro-D-phenylalanine

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Name

2,3,4,5-Tetrafluoro-D-phenylalanine

EINECS N/A
CAS No. 747405-49-8 Density 1.537 g/cm3
PSA 63.32000 LogP 1.89770
Solubility N/A Melting Point N/A
Formula C9H7F4NO2 Boiling Point 298.13 °C at 760 mmHg
Molecular Weight 237.1509928 Flash Point 134.105 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 747405-49-8 (2,3,4,5-Tetrafluoro-D-Phenylalanine) Hazard Symbols N/A
Synonyms

(2R)-2-amino-3-(2,3,4,5-tetrafluorophenyl)propanoic acid;

 

2,3,4,5-Tetrafluoro-D-phenylalanine Specification

The 2,3,4,5-Tetrafluoro-D-phenylalanine, with the cas registry number 747405-49-8, has the systematic name of (2R)-2-amino-3-(2,3,4,5-tetrafluorophenyl)propanoic acid. And the molecular formula of the chemical is C9H7F4NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.501; (12)Molar Refractivity: 45.469 cm3; (13)Molar Volume: 154.276 cm3; (14)Polarizability: 18.025×10-24cm3; (15)Surface Tension: 45.356 dyne/cm; (16)Density: 1.537 g/cm3; (17)Flash Point: 134.105 °C; (18)Enthalpy of Vaporization: 56.817 kJ/mol; (19)Boiling Point: 298.13 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(c(c(c(c1F)F)F)F)C[C@H](C(=O)O)N
(2)InChI: InChI=1/C9H7F4NO2/c10-4-1-3(2-5(14)9(15)16)6(11)8(13)7(4)12/h1,5H,2,14H2,(H,15,16)/t5-/m1/s1
(3)InChIKey: XPEAYFZWBKHVDF-RXMQYKEDBA

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