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3053-17-6

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Basic Information
CAS No.: 3053-17-6
Name: 2-Nitrophenyl2,3,4,6-tetra-O-acetyl-b-D-galactopyranoside
Article Data: 6
Molecular Structure:
Molecular Structure of 3053-17-6 (2-Nitrophenyl2,3,4,6-tetra-O-acetyl-b-D-galactopyranoside)
Formula: C20H23NO12
Molecular Weight: 469.402
Synonyms: Galactopyranoside,o-nitrophenyl, 2',3',4',6'-tetraacetate, b-D- (8CI);Galactopyranoside, o-nitrophenyl,tetraacetate (7CI);O-Nitrophenyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside;2-Nitrophenyl2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside;2-Nitrophenyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside;
EINECS: 1533716-785-6
Density: 1.38 g/cm3
Melting Point: 180-182°C
Boiling Point: 555 °C at 760 mmHg
Flash Point: 204.6 °C
PSA: 169.48000
LogP: 1.57990
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Specification

The β-D-Galactopyranoside,2-nitrophenyl, 2,3,4,6-tetraacetate, with the CAS registry number 3053-17-6, is also known as 2-Nitrophenyl2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside. This chemical's molecular formula is C20H23NO12 and molecular weight is 469.40. What's more, its systematic name is 2-Nitrophenyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside. 

Physical properties of β-D-Galactopyranoside,2-nitrophenyl, 2,3,4,6-tetraacetate are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.57; (6)ACD/BCF (pH 7.4): 48.57; (7)ACD/KOC (pH 5.5): 560.7; (8)ACD/KOC (pH 7.4): 560.7; (9)#H bond acceptors: 13; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 169.48 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 106.37 cm3; (15)Molar Volume: 338.5 cm3; (16)Polarizability: 42.16×10-24 cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 204.6 °C; (20)Enthalpy of Vaporization: 83.62 kJ/mol; (21)Boiling Point: 555 °C at 760 mmHg; (22)Vapour Pressure: 2.33E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
(2)InChI: InChI=1S/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)32-15-8-6-5-7-14(15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
(3)InChIKey: ILJYBOOYGRDODX-LCWAXJCOSA-N