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3,5-Diaminochlorobenzene
CAS: 33786-89-9 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33786-89-9
Molecular Formula:
C6H7ClN2
Molecular Weight:
142.589 g/mol
Names and Synonyms:
3,5-Diaminochlorobenzene
1,3-Benzenediamine, 5-chloro-
m-Phenylenediamine, 5-chloro-
5-Chloro-1,3-benzenediamine
5-Chloro-m-phenylenediamine
3,5-Diaminochlorobenzene
5-Chloro-1,3-phenylenediamine
5-Amino-3-chloroaniline
3-Amino-5-chloroaniline
5-Chloro-1,3-diaminobenzene
Identifiers:
SMILES:
Nc1cc(N)cc(Cl)c1
InChI:
InChI=1S/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2
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 | 142.589 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.029775904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5044000000000002 | RDKit |
| molecular_mass | 142.59 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=C(N)C=C(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VZNUCJOYPXKLTA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5-Diaminochlorobenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.2768 | RDKit |
