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P-Nitrophenyl Β-D-Xylopyranoside
CAS: 2001-96-9 | C11H13NO7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2001-96-9
Molecular Formula:
C11H13NO7
Molecular Mass:
271.23 g/mol
Names and Synonyms:
P-Nitrophenyl Β-D-Xylopyranoside
β-D-Xylopyranoside, 4-nitrophenyl
Xylopyranoside, p-nitrophenyl, β-D-
Xylopyranoside, p-nitrophenyl
4-Nitrophenyl β-D-xylopyranoside
p-Nitrophenyl β-xylopyranoside
p-Nitrophenyl β-D-xylopyranoside
p-Nitrophenyl β-D-xyloside
p-Nitrophenol β-D-xyloside
NSC 371094
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1
Key Properties
Melting Point
159-161 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.23 g/mol | CAS Common Chemistry |
| 271.22499999999997 g/mol | RDKit | |
| 271.06920175600004 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OCC(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLJYKRYCCUGBBV-YTWAJWBKSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | p-Nitrophenyl β-D-xylopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.29000000000002 Ų | RDKit |
| LogP | -0.5874000000000006 | RDKit |
| Molar Refractivity | 61.484800000000035 | RDKit |
