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2,6-Dichloro-3-Methylaniline
CAS: 64063-37-2 | C7H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64063-37-2
Molecular Formula:
C7H7Cl2N
Molecular Mass:
176.05 g/mol
Names and Synonyms:
2,6-Dichloro-3-Methylaniline
Benzenamine, 2,6-dichloro-3-methyl-
2,6-Dichloro-3-methylbenzenamine
2,6-Dichloro-3-methylaniline
2,6-Dichloro-3-methylphenylamine
Identifiers:
SMILES:
Cc1ccc(Cl)c(N)c1Cl
InChI:
InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3
Key Properties
Melting Point
37-38 °C
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 | 176.05 g/mol | CAS Common Chemistry |
| 176.04600000000002 g/mol | RDKit | |
| 174.995554584 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYVZXDFCFQSWJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-3-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.8840200000000005 | RDKit |
| Molar Refractivity | 45.61140000000001 | RDKit |
