Name: 4-NITROPHENYL-BETA-D-CELLOBIOSIDE
SKU: 3482-57-3

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Basic Information

Molecular Structure:
CAS No.:	3482-57-3
Name:	4-NITROPHENYL-BETA-D-CELLOBIOSIDE
Article Data:	16

Formula:	C₁₈H₂₅NO₁₃
Molecular Weight:	463.395
Synonyms:	Cellobioside,p-nitrophenyl (7CI);Cellobioside, p-nitrophenyl, b-D- (8CI);p-Nitrophenyl cellobioside;p-Nitrophenyl b-D-cellobioside;p-Nitrophenyl b-cellobioside;
EINECS:	1592732-453-0
Density:	1.7 g/cm³
Melting Point:	249-250ºC
Boiling Point:	795.6 ºC at 760 mmHg
Flash Point:	435 ºC
Solubility:	methanol: water (2:3): 50 mg/mL, clear, faintly yellow
Appearance:	Off-White Powder
Safety:	24/25
PSA:	224.35000
LogP:	-2.87910

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Specification

The 4-Nitrophenyl beta-D-cellobioside with the cas number 3482-57-3 is also called b-D-Glucopyranoside, 4-nitrophenyl4-O-b-D-glucopyranosyl-. The IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol. This chemical belongs to the following product categories: (1)Sugars, Carbohydrates &Glucosides; (2)Substrates; (3)Oligosaccharides. It should be stored at 2-8°C.

The properties of the chemical are: (1)ACD/LogP: -1.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.87; (4)ACD/LogD (pH 7.4): -1.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.28; (8)ACD/KOC (pH 7.4): 2.28; (9)#H bond acceptors: 14; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 147.35Å²; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 101.75 cm³; (15)Molar Volume: 272.2 cm³; (16)Polarizability: 40.33×10^-24cm³; (17)Surface Tension: 100.8 dyne/cm; (18)Enthalpy of Vaporization: 121.34 kJ/mol; (19)Vapour Pressure: 1.07×10^-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c3ccc(O[C@@H]2O[C@@H]([C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)[C@H]2O)CO)cc3
(2)InChI: InChI=1/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1
(3)InChIKey: IAYJZWFYUSNIPN-KFRZSCGFBO