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Molecule
N,3-Dimethylaniline
CAS: 696-44-6 · C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 696-44-6
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
696-44-6
SMILES
CNc1cccc(C)c1
InChI Key
FBGJJTQNZVNEQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3
Names and Synonyms
- N,3-Dimethylaniline Systematic Name
- Benzenamine, N,3-dimethyl- Synonym
- m-Toluidine, N-methyl- Synonym
- N,3-Dimethylbenzenamine Synonym
- N-Methyl-m-toluidine Synonym
- N,3-Dimethylaniline Synonym
- m,N-Dimethylaniline Synonym
- N-Methyl-N-(3-methylphenyl)amine Synonym
- NSC 9396 Synonym
- N-Methyl(3-methylphenyl)amine Synonym
- N-(3-Methylphenyl)methylamine Synonym
- N-Methyl-N-(m-tolyl)amine Synonym
- 3-Methyl-N-methylaniline Synonym
- Methyl(3-methylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999998 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Boiling Point | 206.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBGJJTQNZVNEQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | N,3-Dimethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.03672 | RDKit |
| 2.0367 | RDKit | |
| Molar Refractivity | 40.72570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 121.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
