Name: 4'-NITROPHENYL TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSIDE
SKU: 5987-78-0

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Basic Information

Molecular Structure:
CAS No.:	5987-78-0
Name:	4'-NITROPHENYL TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSIDE
Article Data:	70

Formula:	C₂₀H₂₃NO₁₂
Molecular Weight:	469.402
Synonyms:	Glucopyranoside,p-nitrophenyl, 2,3,4,6-tetraacetate, b-D- (6CI,8CI);Glucopyranoside, p-nitrophenyl, tetraacetate(7CI);4-Nitrophenyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside;4-Nitrophenyl tetra-O-acetyl-b-D-glucopyranoside;p-Nitrophenyl2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside;
EINECS:	1533716-785-6
Density:	1.38 g/cm³
Melting Point:	175oC
Boiling Point:	559.3 °C at 760 mmHg
Flash Point:	207.1 °C
PSA:	169.48000
LogP:	1.57990

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Specification

The 4-Nitrophenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside, with the CAS registry number 5987-78-0, is also known as p-Nitrophenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside. This chemical's molecular formula is C₂₀H₂₃NO₁₂ and molecular weight is 469.40. Its IUPAC name is called [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl
acetate.

Physical properties of 4-Nitrophenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 82.11; (6)ACD/BCF (pH 7.4): 82.11; (7)ACD/KOC (pH 5.5): 816.45; (8)ACD/KOC (pH 7.4): 816.45; (9)#H bond acceptors: 13; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 106.37 cm³; (14)Molar Volume: 338.5 cm³; (15)Surface Tension: 55.6 dyne/cm; (16)Density: 1.38 g/cm³; (17)Flash Point: 207.1 °C; (18)Enthalpy of Vaporization: 84.16 kJ/mol; (19)Boiling Point: 559.3 °C at 760 mmHg; (20)Vapour Pressure: 1.53E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(O[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)cc2
(2)InChI: InChI=1/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
(3)InChIKey: BEUISCKWILNFIL-OUUBHVDSBR