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Molecule
N-Methylaniline
CAS: 100-61-8 · C7H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-61-8
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
100-61-8
SMILES
CNc1ccccc1
InChI Key
AFBPFSWMIHJQDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
Names and Synonyms
- N-Methylaniline Common Name
- Benzenamine, N-methyl- Synonym
- Aniline, N-methyl- Synonym
- N-Methylbenzenamine Synonym
- Anilinomethane Synonym
- N-Methylaniline Synonym
- Methylaniline Synonym
- (Methylamino)benzene Synonym
- N-Methylphenylamine Synonym
- N-Monomethylaniline Synonym
- N-Phenylmethylamine Synonym
- N-Phenyl-N-methylamine Synonym
- N-Methyl-N-phenylamine Synonym
- Methyl(phenyl)amine Synonym
- NSC 3502 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999998 g/mol | RDKit | |
| 107.156 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methylaniline | CAS Common Chemistry |
| Boiling Point | 196.25 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57 °C | CAS Common Chemistry |
| Name | N-Methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.7283 | RDKit |
| Molar Refractivity | 35.98870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 107.073499288 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 |
|---|
200 ppm
180
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100
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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 = 107.16 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
