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Molecule
3-Chloro-4-Methoxyaniline
CAS: 5345-54-0 · C7H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5345-54-0
- Molecular Formula
- C7H8ClNO
- Molecular Mass
- 157.60 g/mol
Identifiers
CAS Registry Number
5345-54-0
SMILES
COc1ccc(N)cc1Cl
InChI Key
XQVCBOLNTSUFGD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
Names and Synonyms
- 3-Chloro-4-Methoxyaniline Synonym
- Benzenamine, 3-chloro-4-methoxy- Synonym
- p-Anisidine, 3-chloro- Synonym
- 3-Chloro-4-methoxybenzenamine Synonym
- 2-Chloro-4-aminoanisole Synonym
- 3-Chloro-4-methoxyaniline Synonym
- 3-Chloro-p-anisidine Synonym
- 4-Methoxy-3-chloroaniline Synonym
- 3-Chloro-4-methoxyphenylamine Synonym
- 3-Chloro-4-anisidine Synonym
- NSC 1706 Synonym
- 3-Chloro-4-(methyloxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.60 g/mol | CAS Common Chemistry |
| 157.6 g/mol | RDKit | |
| 157.597 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(N)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQVCBOLNTSUFGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-55 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-methoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9307999999999998 | RDKit |
| 1.9308 | RDKit | |
| Molar Refractivity | 42.41640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 157.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 157.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO.
