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4-Chloro-N1-Ethyl-1,2-Benzenediamine
CAS: 62476-15-7 | C8H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62476-15-7
Molecular Formula:
C8H11ClN2
Molecular Mass:
170.64 g/mol
Names and Synonyms:
4-Chloro-N1-Ethyl-1,2-Benzenediamine
1,2-Benzenediamine, 4-chloro-N1-ethyl-
o-Phenylenediamine, 4-chloro-N1-ethyl-
4-Chloro-N1-ethyl-1,2-benzenediamine
N-Ethyl-4-chloro-1,2-benzenediamine
4-Chloro-N1-ethylbenzene-1,2-diamine
Identifiers:
SMILES:
CCNc1ccc(Cl)cc1N
InChI:
InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3
Key Properties
Melting Point
61 °C @ Solvent: Water, Ethanol
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 | 170.64 g/mol | CAS Common Chemistry |
| 170.64299999999997 g/mol | RDKit | |
| 170.061076032 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(NCC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYXHQRLOVDLFCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-N1-ethyl-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.3539999999999996 | RDKit |
| Molar Refractivity | 50.02810000000001 | RDKit |
