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Molecule
4-Methylaniline
CAS: 106-49-0 · C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-49-0
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
106-49-0
SMILES
Cc1ccc(N)cc1
InChI Key
RZXMPPFPUUCRFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
Names and Synonyms
- 4-Methylaniline Synonym
- Benzenamine, 4-methyl- Synonym
- p-Toluidine Synonym
- 4-Methylbenzenamine Synonym
- p-Aminotoluene Synonym
- 4-Aminotoluene Synonym
- p-Tolylamine Synonym
- 4-Methylaniline Synonym
- p-Methylaniline Synonym
- p-Methylbenzenamine Synonym
- 4-Toluidine Synonym
- C.I. 37107 Synonym
- C.I. Azoic Coupling Component 107 Synonym
- Naphtol AS-KG Synonym
- Naphtol AS-KGLL Synonym
- 1-Amino-4-methylbenzene Synonym
- p-Methylphenylamine Synonym
- 4-Methylphenylamine Synonym
- 4-Methyl-1-aminobenzene Synonym
- 4-Tolylamine Synonym
- NSC 114040 Synonym
- NSC 15350 Synonym
- Naphthol AS-KG Synonym
- 4-Amino-1-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.156 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.046 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Name | 4-Methylaniline | CAS Common Chemistry |
| Boiling Point | 200.4 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZXMPPFPUUCRFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5772199999999998 | RDKit |
| 1.5772 | RDKit | |
| Molar Refractivity | 35.5914 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 107.16 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
