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Molecule
4-(2,4-Dichlorophenoxy)Aniline
CAS: 14861-17-7 · C12H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14861-17-7
- Molecular Formula
- C12H9Cl2NO
- Molecular Mass
- 254.12 g/mol
Identifiers
CAS Registry Number
14861-17-7
SMILES
Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI Key
RWDOREOERSVIRK-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7H,15H2
Names and Synonyms
- 4-(2,4-Dichlorophenoxy)Aniline Systematic Name
- Benzenamine, 4-(2,4-dichlorophenoxy)- Synonym
- Aniline, p-(2,4-dichlorophenoxy)- Synonym
- 4-(2,4-Dichlorophenoxy)benzenamine Synonym
- 2,4-Dichloro-4′-aminodiphenyl ether Synonym
- 4-(2,4-Dichlorophenoxy)aniline Synonym
- 2,4-Dichlorophenyl p-aminophenyl ether Synonym
- 2,4-Dichloro-1-(4-aminophenoxy)benzene Synonym
- 4-Amino-2′,4′-dichlorodiphenyl ether Synonym
- 4-(2′,4′-Dichlorophenoxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.12 g/mol | CAS Common Chemistry |
| 254.116 g/mol | RDKit | |
| 254.11 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(N)C=C2)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2NO/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RWDOREOERSVIRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2,4-Dichlorophenoxy)aniline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 4.3679000000000014 | RDKit |
| 4.3679 | RDKit | |
| Molar Refractivity | 67.39040000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 254.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9Cl2NO.
