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4-Chloro-N-Methylbenzenemethanamine
CAS: 104-11-0 | C8H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-11-0
Molecular Formula:
C8H10ClN
Molecular Mass:
155.63 g/mol
Names and Synonyms:
4-Chloro-N-Methylbenzenemethanamine
Benzenemethanamine, 4-chloro-N-methyl-
4-Chloro-N-methylbenzenemethanamine
p-Chloro-N-methylbenzylamine
4-Chloro-N-methylbenzylamine
N-Methyl-p-chlorobenzylamine
N-(p-Chlorobenzyl)-N-methylamine
(4-Chlorobenzyl)methylamine
N-Methyl-4-chlorobenzylamine
NSC 39968
N-Methyl-N-(4-chlorobenzyl)amine
N-(4-Chlorobenzyl)-N-methylamine
4-Chlorobenzyl-N-methylamine
1-(4-Chlorophenyl)-N-methylmethanamine
[(4-Chlorophenyl)methyl](methyl)amine
Benzylamine, p-chloro-N-methyl-
Identifiers:
SMILES:
CNCc1ccc(Cl)cc1
InChI:
InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
Key Properties
Boiling Point
120-123 °C @ Press: 15 Torr
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 | 155.63 g/mol | CAS Common Chemistry |
| 155.628 g/mol | RDKit | |
| 155.050177 g/mol | RDKit | |
| Boiling Point | 120-123 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMBUJNXYGGNSAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-N-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.0594 | RDKit |
| Molar Refractivity | 44.21570000000002 | RDKit |
