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Molecule
4-Chloro-2-Methoxy-5-Methylaniline
CAS: 6376-14-3 · C8H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6376-14-3
- Molecular Formula
- C8H10ClNO
- Molecular Mass
- 171.63 g/mol
Identifiers
CAS Registry Number
6376-14-3
SMILES
COc1cc(Cl)c(C)cc1N
InChI Key
XBAPOWUMJRIKAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3
Names and Synonyms
- 4-Chloro-2-Methoxy-5-Methylaniline Systematic Name
- Benzenamine, 4-chloro-2-methoxy-5-methyl- Synonym
- o-Anisidine, 4-chloro-5-methyl- Synonym
- 4-Chloro-2-methoxy-5-methylbenzenamine Synonym
- 4-Chloro-2-methoxy-5-methylaniline Synonym
- 2-Methoxy-4-chloro-5-methylaniline Synonym
- (4-Chloro-2-methoxy-5-methylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999998 g/mol | RDKit | |
| 171.627 g/mol | RDKit | |
| 171.624 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(OC)C(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBAPOWUMJRIKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-methoxy-5-methylaniline | 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 | 2.23922 | RDKit |
| 2.2392 | RDKit | |
| Molar Refractivity | 47.15340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 171.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 171.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO.
