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Molecule
3-Hydroxy-4-Nitrobenzaldehyde
CAS: 704-13-2 · C7H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 704-13-2
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
704-13-2
SMILES
O=Cc1ccc([N+](=O)[O-])c(O)c1
InChI Key
AUBBVPIQUDFRQI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
Names and Synonyms
- 3-Hydroxy-4-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 3-hydroxy-4-nitro- Synonym
- 3-Hydroxy-4-nitrobenzaldehyde Synonym
- 3-Formyl-6-nitrophenol Synonym
- 5-Formyl-2-nitrophenol Synonym
- 3-Hydroxy-4-nitrobenzoaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C(O)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=AUBBVPIQUDFRQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Hydroxy-4-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.1128999999999998 | RDKit |
| 1.1129 | RDKit | |
| Molar Refractivity | 40.14870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
