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4-(2,4-Dichlorophenoxy)Aniline
CAS: 14861-17-7 | C12H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14861-17-7
Molecular Formula:
C12H9Cl2NO
Molecular Mass:
254.12 g/mol
Names and Synonyms:
4-(2,4-Dichlorophenoxy)Aniline
Benzenamine, 4-(2,4-dichlorophenoxy)-
Aniline, p-(2,4-dichlorophenoxy)-
4-(2,4-Dichlorophenoxy)benzenamine
2,4-Dichloro-4′-aminodiphenyl ether
4-(2,4-Dichlorophenoxy)aniline
2,4-Dichlorophenyl p-aminophenyl ether
2,4-Dichloro-1-(4-aminophenoxy)benzene
4-Amino-2′,4′-dichlorodiphenyl ether
4-(2′,4′-Dichlorophenoxy)aniline
Identifiers:
SMILES:
Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.12 g/mol | CAS Common Chemistry |
| 254.116 g/mol | RDKit | |
| 253.006119268 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 67.39040000000001 | RDKit |
