Back to Search
4-Chlorobenzylamine
CAS: 104-86-9 | C7H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-86-9
Molecular Formula:
C7H8ClN
Molecular Weight:
141.601 g/mol
Names and Synonyms:
4-Chlorobenzylamine
(p-Aminomethyl)phenyl chloride
(4-Chlorophenyl)methanamine
1-(4-Chlorophenyl)methanamine
NSC 60119
p-Chlorobenzenemethanamine
(4-Chlorophenyl)methylamine
(p-Chlorophenyl)methylamine
4-Chlorobenzylamine
p-Chlorobenzylamine
4-Chlorobenzenemethanamine
Benzylamine, p-chloro-
Benzenemethanamine, 4-chloro-
Identifiers:
SMILES:
NCc1ccc(Cl)cc1
InChI:
InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 141.601 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 141.034526936 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.7987 | RDKit |
molecular_mass | 141.60 g/mol | Legacy Database |
cas-boiling-point | 115-117 °C @ Press: 15 Torr None | Legacy Database |
cas-canonical-smile | ClC1=CC=C(C=C1)CN None | Legacy Database |
cas-inchi | InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2 None | Legacy Database |
cas-inchi-key | InChIKey=YMVFJGSXZNNUDW-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 277-278 °C @ Solvent: Dimethylformamide None | Legacy Database |
cas-name | 4-Chlorobenzylamine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 39.34340000000001 | RDKit |