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Molecule
3-Methyl-4-Nitroaniline
CAS: 611-05-2 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-05-2
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
611-05-2
SMILES
Cc1cc(N)ccc1[N+](=O)[O-]
InChI Key
XPAYEWBTLKOEDA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
Names and Synonyms
- 3-Methyl-4-Nitroaniline Systematic Name
- Benzenamine, 3-methyl-4-nitro- Synonym
- m-Toluidine, 4-nitro- Synonym
- 3-Methyl-4-nitrobenzenamine Synonym
- 1-Amino-3-methyl-4-nitrobenzene Synonym
- 3-Methyl-4-nitroaniline Synonym
- 4-Nitro-m-toluidine Synonym
- 6-Nitro-3-aminotoluene Synonym
- 5-Amino-2-nitrotoluene Synonym
- 4-Nitro-3-methylaniline Synonym
- NSC 17041 Synonym
- 3-Methyl-4-nitrophenylamine Synonym
- 2-Methyl-4-aminonitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPAYEWBTLKOEDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.48542 | RDKit |
| 1.4854 | RDKit | |
| Molar Refractivity | 42.24580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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 = 152.15 g/mol. Edit any field — others recompute live.
Related
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