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Molecule
3,5-Diaminochlorobenzene
CAS: 33786-89-9 · C6H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33786-89-9
- Molecular Formula
- C6H7ClN2
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
33786-89-9
SMILES
Nc1cc(N)cc(Cl)c1
InChI Key
VZNUCJOYPXKLTA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2
Names and Synonyms
- 3,5-Diaminochlorobenzene Synonym
- 1,3-Benzenediamine, 5-chloro- Synonym
- m-Phenylenediamine, 5-chloro- Synonym
- 5-Chloro-1,3-benzenediamine Synonym
- 5-Chloro-m-phenylenediamine Synonym
- 3,5-Diaminochlorobenzene Synonym
- 5-Chloro-1,3-phenylenediamine Synonym
- 5-Amino-3-chloroaniline Synonym
- 3-Amino-5-chloroaniline Synonym
- 5-Chloro-1,3-diaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.586 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VZNUCJOYPXKLTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Diaminochlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.5044000000000002 | RDKit |
| 1.5044 | RDKit | |
| Molar Refractivity | 40.2768 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2.
