Back to Search
3-Chloroaniline
CAS: 108-42-9 | C6H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-42-9
Molecular Formula:
C6H6ClN
Molecular Weight:
127.574 g/mol
Names and Synonyms:
3-Chloroaniline
5-Chloroaniline
NSC 17581
3-Chloro-1-aminobenzene
3-Amino-1-chlorobenzene
3-Chlorophenylamine
1-Amino-3-chlorobenzene
Orange GC base
m-Chlorophenylamine
m-Aminochlorobenzene
3-Chloroaniline
Fast Orange GC Base
m-Chloroaniline
3-Chlorobenzenamine
Aniline, m-chloro-
Benzenamine, 3-chloro-
Identifiers:
SMILES:
Nc1cccc(Cl)c1
InChI:
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
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 | 127.574 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.01887687199999 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9222 | RDKit |
| molecular_mass | 127.57 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| cas-boiling-point | 230.5 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(N)=C1 None | Legacy Database |
| cas-density | 1.2150 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PNPCRKVUWYDDST-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10.4 °C None | Legacy Database |
| cas-name | 3-Chloroaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.86440000000001 | RDKit |
