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Molecule
3-Nitrobenzaldehyde
CAS: 99-61-6 · C7H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-61-6
- Molecular Formula
- C7H5NO3
- Molecular Mass
- 151.12 g/mol
Identifiers
CAS Registry Number
99-61-6
SMILES
O=Cc1cccc([N+](=O)[O-])c1
InChI Key
ZETIVVHRRQLWFW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
Names and Synonyms
- 3-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 3-nitro- Synonym
- Benzaldehyde, m-nitro- Synonym
- 3-Nitrobenzaldehyde Synonym
- m-Nitrobenzaldehyde Synonym
- 5-Nitrobenzaldehyde Synonym
- NSC 5504 Synonym
- 3-Nitrophenylcarboxaldehyde Synonym
- 3-Nitrobenzenecarboxaldehyde 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/3-Nitrobenzaldehyde | CAS Common Chemistry |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZETIVVHRRQLWFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58.5 °C | CAS Common Chemistry |
| Name | 3-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 151.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO3.
