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Molecule
2,6-Dichloroaniline
CAS: 608-31-1 · C6H5Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-31-1
- Molecular Formula
- C6H5Cl2N
- Molecular Mass
- 162.02 g/mol
Identifiers
CAS Registry Number
608-31-1
SMILES
Nc1c(Cl)cccc1Cl
InChI Key
JDMFXJULNGEPOI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
Names and Synonyms
- 2,6-Dichloroaniline Systematic Name
- Benzenamine, 2,6-dichloro- Synonym
- Aniline, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzenamine Synonym
- 2,6-Dichloroaniline Synonym
- 2,6-Dichlorophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.02 g/mol | CAS Common Chemistry |
| 162.01899999999998 g/mol | RDKit | |
| 162.019 g/mol | RDKit | |
| 162.013 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Dichloroaniline | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JDMFXJULNGEPOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 2,6-Dichloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.5756000000000006 | RDKit |
| 2.5756 | RDKit | |
| Molar Refractivity | 40.87440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.97990452 g/mol | RDKit |
| Boiling Point | 97 °C @ 5 Torr | CAS Common Chemistry |
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 |
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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 = 162.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2N.
