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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 Weight:
107.156 g/mol
Names and Synonyms:
4-Methylaniline
Benzenamine, 4-methyl-
p-Toluidine
4-Methylbenzenamine
p-Aminotoluene
4-Aminotoluene
p-Tolylamine
4-Methylaniline
p-Methylaniline
p-Methylbenzenamine
4-Toluidine
C.I. 37107
C.I. Azoic Coupling Component 107
Naphtol AS-KG
Naphtol AS-KGLL
1-Amino-4-methylbenzene
p-Methylphenylamine
4-Methylphenylamine
4-Methyl-1-aminobenzene
4-Tolylamine
NSC 114040
NSC 15350
Naphthol AS-KG
4-Amino-1-methylbenzene
Identifiers:
SMILES:
Cc1ccc(N)cc1
InChI:
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 107.16 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-name | 4-Methylaniline None | Legacy Database |
| cas-boiling-point | 200.4 °C None | Legacy Database |
| cas-canonical-smile | NC1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.046 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RZXMPPFPUUCRFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 44-45 °C None | Legacy Database |
| LogP | 1.5772199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.156 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.5914 | RDKit |
