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| CAS No.: | 847147-40-4 |
|---|---|
| Name: | N-BOC-2-(4-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE |
| Molecular Structure: | |
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| Formula: | C14H16F3NO4 |
| Molecular Weight: | 319.28 |
| Synonyms: | [(tert-Butoxycarbonyl)amino][4-(trifluoromethyl)phenyl]acetic acid;tert-Butoxycarbonylamino-(4-trifluoromethyl-phenyl)-acetic acid; |
| Density: | 1.297 g/cm3 |
| Boiling Point: | 416.4 °C at 760 mmHg |
| Flash Point: | 205.6 °C |
| PSA: | 75.63000 |
| LogP: | 3.74670 |
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- Total:20 Page 1 of 1 1
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Specification
The Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)-, with the CAS registry number 847147-40-4, is also known as tert-Butoxycarbonylamino-(4-trifluoromethyl-phenyl)-acetic acid. This chemical's molecular formula is C14H16F3NO4 and molecular weight is 319.28. What's more, its systematic name is [(tert-butoxycarbonyl)amino][4-(trifluoromethyl)phenyl]acetic acid.
Physical properties of Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.2; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 75.63 Å2; (12)Index of Refraction: 1.487; (13)Molar Refractivity: 70.84 cm3; (14)Molar Volume: 246 cm3; (15)Polarizability: 28.08×10-24cm3; (16)Surface Tension: 37.3 dyne/cm; (17)Density: 1.297 g/cm3; (18)Flash Point: 205.6 °C; (19)Enthalpy of Vaporization: 70.6 kJ/mol; (20)Boiling Point: 416.4 °C at 760 mmHg; (21)Vapour Pressure: 1.11E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C(NC(=O)OC(C)(C)C)C(O)=O
(2)Std. InChI: InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
(3)Std. InChIKey: RAIYJIQGEQQZLD-UHFFFAOYSA-N