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Molecule
N,N-Dimethyl-3-Nitroaniline
CAS: 619-31-8 · C8H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-31-8
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
619-31-8
SMILES
CN(C)c1cccc([N+](=O)[O-])c1
InChI Key
CJDICMLSLYHRPT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3
Names and Synonyms
- N,N-Dimethyl-3-Nitroaniline Synonym
- Benzenamine, N,N-dimethyl-3-nitro- Synonym
- Aniline, N,N-dimethyl-m-nitro- Synonym
- N,N-Dimethyl-3-nitrobenzenamine Synonym
- m-Nitro-N,N-dimethylaniline Synonym
- N,N-Dimethyl-m-nitroaniline Synonym
- 1-(Dimethylamino)-3-nitrobenzene Synonym
- 3-Nitro-N,N-dimethylaniline Synonym
- N,N-Dimethyl-3-nitroaniline Synonym
- NSC 9814 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| Boiling Point | 282.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJDICMLSLYHRPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | N,N-Dimethyl-3-nitroaniline | 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 | 46.379999999999995 Ų | RDKit |
| 46.38 Ų | RDKit | |
| LogP | 1.6607999999999998 | RDKit |
| 1.6608 | RDKit | |
| Molar Refractivity | 47.42340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
