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Molecule
2,6-Dichloro-3-Methylaniline
CAS: 64063-37-2 · C7H7Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64063-37-2
- Molecular Formula
- C7H7Cl2N
- Molecular Mass
- 176.05 g/mol
Identifiers
CAS Registry Number
64063-37-2
SMILES
Cc1ccc(Cl)c(N)c1Cl
InChI Key
AYVZXDFCFQSWJD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3
Names and Synonyms
- 2,6-Dichloro-3-Methylaniline Systematic Name
- Benzenamine, 2,6-dichloro-3-methyl- Synonym
- 2,6-Dichloro-3-methylbenzenamine Synonym
- 2,6-Dichloro-3-methylaniline Synonym
- 2,6-Dichloro-3-methylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.05 g/mol | CAS Common Chemistry |
| 176.04600000000002 g/mol | RDKit | |
| 176.046 g/mol | RDKit | |
| 176.04 g/mol | chempirical lib | |
| 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 |
| 2.884 | RDKit | |
| Molar Refractivity | 45.61140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 174.995554584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 176.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl2N.
