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4-Methylbenzylamine
CAS: 104-84-7 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-84-7
Molecular Formula:
C8H11N
Molecular Mass:
121.18 g/mol
Names and Synonyms:
4-Methylbenzylamine
Benzenemethanamine, 4-methyl-
Benzylamine, p-methyl-
4-Methylbenzenemethanamine
p-Methylbenzylamine
p-Tolylmethylamine
p-Methylbenzenemethanamine
4-Aminomethyltoluene
((4-Methylphenyl)methyl)amine
NSC 66562
4-Methylbenzylamine
4-Methylphenylmethanamine
p-Tolylmethanamine
Identifiers:
SMILES:
Cc1ccc(CN)cc1
InChI:
InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
Key Properties
Boiling Point
195 °C
CAS Common Chemistry
Melting Point
12.5 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.183 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9666 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | NCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMTSWYPNXFHGEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.5 °C | CAS Common Chemistry |
| Name | 4-Methylbenzylamine | 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 | 26.02 Ų | RDKit |
| LogP | 1.45372 | RDKit |
| Molar Refractivity | 39.0704 | RDKit |
