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2-(2,4-Dichlorophenoxy)Aniline
CAS: 26306-64-9 | C12H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26306-64-9
Molecular Formula:
C12H9Cl2NO
Molecular Mass:
254.12 g/mol
Names and Synonyms:
2-(2,4-Dichlorophenoxy)Aniline
Benzenamine, 2-(2,4-dichlorophenoxy)-
Aniline, o-(2,4-dichlorophenoxy)-
2-(2,4-Dichlorophenoxy)benzenamine
2-(2,4-Dichlorophenoxy)aniline
2-Amino-2′,4′-dichlorodiphenyl ether
NSC 89753
2-(2,4-Dichlorophenoxy)phenylamine
Identifiers:
SMILES:
Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7H,15H2
Key Properties
Boiling Point
133-138 °C @ Press: 0.1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | |
| Boiling Point | 133-138 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC=2C=CC=CC2N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NXXSJWHUACPWNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(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 |
