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Molecule
Nitrophloroglucinol
CAS: 16600-92-3 · C6H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16600-92-3
- Molecular Formula
- C6H5NO5
- Molecular Mass
- 171.11 g/mol
Identifiers
CAS Registry Number
16600-92-3
SMILES
O=[N+]([O-])c1c(O)cc(O)cc1O
InChI Key
QSVQZFVXAUGEMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H
Names and Synonyms
- Nitrophloroglucinol Common Name
- 1,3,5-Benzenetriol, 2-nitro- Synonym
- Phloroglucinol, nitro- Synonym
- 2-Nitro-1,3,5-benzenetriol Synonym
- Nitrophloroglucinol Synonym
- 1,3,5-Trihydroxy-2-nitrobenzene Synonym
- 1-Nitro-2,4,6-trihydroxybenzene Synonym
- 2-Nitrophloroglucinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.108 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(O)=CC(O)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H | CAS Common Chemistry |
| InChI Key | InChIKey=QSVQZFVXAUGEMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Nitrophloroglucinol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| 103.83 Ų | RDKit | |
| 98.99 Ų | chempirical lib | |
| LogP | 0.7115999999999998 | RDKit |
| 0.7116 | RDKit | |
| Molar Refractivity | 38.090800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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.
External Resources
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MW = 171.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO5.
