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Molecule
2-Chloro-4-Nitrophenyl Β-D-Glucopyranoside
CAS: 120221-14-9 · C12H14ClNO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120221-14-9
- Molecular Formula
- C12H14ClNO8
- Molecular Mass
- 335.70 g/mol
Identifiers
CAS Registry Number
120221-14-9
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChI Key
PJCVBKZRKNFZOD-RMPHRYRLSA-N
InChI
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
Names and Synonyms
- 2-Chloro-4-Nitrophenyl Β-D-Glucopyranoside Systematic Name
- β-D-Glucopyranoside, 2-chloro-4-nitrophenyl Synonym
- 2-Chloro-4-nitrophenyl β-D-glucopyranoside Synonym
- 2′-Chloro-4′-nitrophenyl β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.70 g/mol | CAS Common Chemistry |
| 335.696 g/mol | RDKit | |
| 335.693 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJCVBKZRKNFZOD-RMPHRYRLSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-nitrophenyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.52 Ų | RDKit |
| 137.68 Ų | chempirical lib | |
| LogP | -0.5731000000000004 | RDKit |
| -0.5731 | RDKit | |
| Molar Refractivity | 72.50160000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 335.040794088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 335.70 g/mol. Edit any field — others recompute live.
