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Molecule
4-Methyl-3-Nitrobenzaldehyde
CAS: 31680-07-6 · C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31680-07-6
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
31680-07-6
SMILES
Cc1ccc(C=O)cc1[N+](=O)[O-]
InChI Key
KHWGAWBXQOKXIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3
Names and Synonyms
- 4-Methyl-3-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 4-methyl-3-nitro- Synonym
- p-Tolualdehyde, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzaldehyde Synonym
- 3-Nitro-p-tolualdehyde Synonym
- 3-Nitro-4-methylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.148 g/mol | RDKit | |
| Boiling Point | 140-145 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHWGAWBXQOKXIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.71572 | RDKit |
| 1.7157 | RDKit | |
| Molar Refractivity | 43.220900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
