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Molecule
5-Chloro-2,4-Dimethoxyaniline
CAS: 97-50-7 · C8H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-50-7
- Molecular Formula
- C8H10ClNO2
- Molecular Mass
- 187.63 g/mol
Identifiers
CAS Registry Number
97-50-7
SMILES
COc1cc(OC)c(Cl)cc1N
InChI Key
OLCMNCWEUMBNIS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3
Names and Synonyms
- 5-Chloro-2,4-Dimethoxyaniline Synonym
- Benzenamine, 5-chloro-2,4-dimethoxy- Synonym
- Aniline, 5-chloro-2,4-dimethoxy- Synonym
- 5-Chloro-2,4-dimethoxybenzenamine Synonym
- 5-Chloro-2,4-dimethoxyaniline Synonym
- 5-Chloro-2,4-dimethoxyaminobenzene Synonym
- ITR Amine Synonym
- 3-Chloro-4,6-dimethoxyaniline Synonym
- NSC 50657 Synonym
- (3-Chloro-4,6-dimethoxyphenyl)amine Synonym
- 5-Chloro-2,4-dimethoxyphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.63 g/mol | CAS Common Chemistry |
| 187.62599999999998 g/mol | RDKit | |
| 187.626 g/mol | RDKit | |
| 187.623 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLCMNCWEUMBNIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 5-Chloro-2,4-dimethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.9393999999999998 | RDKit |
| 1.9394 | RDKit | |
| Molar Refractivity | 48.96840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 187.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 187.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO2.
