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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 Mass:
127.57 g/mol
Names and Synonyms:
3-Chloroaniline
Benzenamine, 3-chloro-
Aniline, m-chloro-
3-Chlorobenzenamine
m-Chloroaniline
Fast Orange GC Base
3-Chloroaniline
m-Aminochlorobenzene
m-Chlorophenylamine
Orange GC base
1-Amino-3-chlorobenzene
3-Chlorophenylamine
3-Amino-1-chlorobenzene
3-Chloro-1-aminobenzene
NSC 17581
5-Chloroaniline
Identifiers:
SMILES:
Nc1cccc(Cl)c1
InChI:
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
Key Properties
Boiling Point
230.5 °C
CAS Common Chemistry
Melting Point
-10.4 °C
CAS Common Chemistry
Density
1.22 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 | 127.57 g/mol | CAS Common Chemistry |
| 127.574 g/mol | RDKit | |
| 127.01887687199999 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2150 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 230.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNPCRKVUWYDDST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10.4 °C | CAS Common Chemistry |
| Name | 3-Chloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9222 | RDKit |
| Molar Refractivity | 35.86440000000001 | RDKit |
