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Molecule
2,4-Dichloro-5-Methoxybenzenamine
CAS: 98446-49-2 · C7H7Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98446-49-2
- Molecular Formula
- C7H7Cl2NO
- Molecular Mass
- 192.05 g/mol
Identifiers
CAS Registry Number
98446-49-2
SMILES
COc1cc(N)c(Cl)cc1Cl
InChI Key
AJROJTARXSATEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2NO/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3H,10H2,1H3
Names and Synonyms
- 2,4-Dichloro-5-Methoxybenzenamine Systematic Name
- Benzenamine, 2,4-dichloro-5-methoxy- Synonym
- 2,4-Dichloro-5-methoxybenzenamine Synonym
- 2,4-Dichloro-5-methoxyaniline Synonym
- 5-Amino-2,4-dichloroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.05 g/mol | CAS Common Chemistry |
| 192.04500000000002 g/mol | RDKit | |
| 192.045 g/mol | RDKit | |
| 192.039 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2NO/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJROJTARXSATEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.5-51.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-methoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.5842 | RDKit |
| Molar Refractivity | 47.42640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 190.990469204 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
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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 = 192.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl2NO.
