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Molecule
2-Nitrobenzaldehyde
CAS: 552-89-6 · C7H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 552-89-6
- Molecular Formula
- C7H5NO3
- Molecular Mass
- 151.12 g/mol
Identifiers
CAS Registry Number
552-89-6
SMILES
O=Cc1ccccc1[N+](=O)[O-]
InChI Key
CMWKITSNTDAEDT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
Names and Synonyms
- 2-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 2-nitro- Synonym
- Benzaldehyde, o-nitro- Synonym
- o-Nitrobenzaldehyde Synonym
- 2-Nitrobenzaldehyde Synonym
- 1-Formyl-2-nitrobenzene Synonym
- 2-Formyl-3-nitrobenzene Synonym
- NSC 5713 Synonym
- 2-Nitrobenzenecarboxaldehyde Synonym
- 2-Formyl-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.12 g/mol | CAS Common Chemistry |
| 151.12099999999998 g/mol | RDKit | |
| 151.121 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitrobenzaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=CMWKITSNTDAEDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43.5 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 1.4073 | RDKit |
| Molar Refractivity | 38.48390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.02694302 g/mol | RDKit |
| Boiling Point | 153 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 151.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO3.
