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| CAS No.: | 74927-72-3 |
|---|---|
| Name: | (R)-(-)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLGLYCINE |
| Molecular Structure: | |
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| Formula: | C15H11N3O7 |
| Molecular Weight: | 345.268 |
| Synonyms: | Benzeneaceticacid, α-[(3,5-dinitrobenzoyl)amino]-,(R)-;(R)-(-)-N-(3,5-Dinitrobenzoyl)-α-phenylglycine;(R)-N-(3,5-Dinitrobenzoyl)phenylglycine;3,5-Dinitrobenzoyl-D-α-phenylglycine;N-(3,5-Dinitrobenzoyl)-D-phenylglycine;N-(3,5-Dinitrobenzoyl)-D-α-phenylglycine; |
| Density: | 1.527 g/cm3 |
| Melting Point: | 217-218 ºC |
| Boiling Point: | 569.4 °C at 760 mmHg |
| Flash Point: | 298.2 °C |
| Appearance: | white to light yellow crystal powder |
| Safety: | 22-24/25 |
| PSA: | 158.04000 |
| LogP: | 3.49600 |
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Specification
The Benzeneacetic acid, α-[(3,5-dinitrobenzoyl)amino]-, (αR)-, with the CAS registry number 74927-72-3, is also known as (R)-N-(3,5-Dinitrobenzoyl)phenylglycine. It belongs to the product categories of Chiral;Analytical Chemistry; Absolute Configuration Determination (NMR); Enantiomer Excess & Absolute Configuration Determination; Optical Resolution; Synthetic Organic Chemistry. This chemical's molecular formula is C15H11N3O7 and formula weight is 345.26. What's more, its IUPAC name is (2R)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid. You should not breathe dust. When using this chemical, you should avoid contact with skin and eyes.
Physical properties of Benzeneacetic acid, α-[(3,5-dinitrobenzoyl)amino]-, (αR)- are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.28; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 138.25 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 83.65 cm3; (15)Molar Volume: 226 cm3; (16)Surface Tension: 74.3 dyne/cm; (17)Density: 1.527 g/cm3; (18)Flash Point: 298.2 °C; (19)Enthalpy of Vaporization: 89.88 kJ/mol; (20)Boiling Point: 569.4 °C at 760 mmHg; (21)Vapour Pressure: 8.34E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
(2)Isomeric SMILES: C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
(3)InChI: InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m1/s1
(4)InChIKey: MIVUDAUOXJDARR-CYBMUJFWSA-N