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(S)-(+)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine

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Name

(S)-(+)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine

EINECS N/A
CAS No. 90761-62-9 Density 1.527g/cm3
PSA 158.04000 LogP 3.49600
Solubility N/A Melting Point 218-220 °C(lit.)
Formula C15H11N3O7 Boiling Point 569.4 °C at 760 mmHg
Molecular Weight 345.268 Flash Point 298.2 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 90761-62-9 ((S)-(+)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLGLYCINE) Hazard Symbols N/A
Synonyms

Benzeneaceticacid, a-[(3,5-dinitrobenzoyl)amino]-,(S)-;(S)-N-(3,5-Dinitrobenzoyl)phenylglycine;N-(3,5-Dinitrobenzoyl)-L-phenylglycine;

Article Data 7

(S)-(+)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine Specification

The Benzeneacetic acid, a-[(3,5-dinitrobenzoyl)amino]-, (aS)-, with CAS registry number 90761-62-9, has the systematic name of (2S)-{[(3,5-dinitrophenyl)carbonyl]amino}(phenyl)ethanoic acid. And the chemical formula of this chemical is C15H11N3O7. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of Benzeneacetic acid, a-[(3,5-dinitrobenzoyl)amino]-, (aS)-: (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)Polarizability: 33.16×10-24cm3; (17)Surface Tension: 74.3 dyne/cm; (18)Enthalpy of Vaporization: 89.88 kJ/mol; (19)Vapour Pressure: 8.34E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(C(=O)N[C@H](C(=O)O)c1ccccc1)cc([N+]([O-])=O)c2
(2)InChI: InChI=1/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-/m0/s1
(3)InChIKey: MIVUDAUOXJDARR-ZDUSSCGKBP
(4)Std. 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-/m0/s1
(5)Std. InChIKey: MIVUDAUOXJDARR-ZDUSSCGKSA-N

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