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Molecule
5-Chloro-2-(4-Chlorophenoxy)Benzenamine
CAS: 121-27-7 · C12H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-27-7
- Molecular Formula
- C12H9Cl2NO
- Molecular Mass
- 254.12 g/mol
Identifiers
CAS Registry Number
121-27-7
SMILES
Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChI Key
WLJSUJOESWTGEX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,15H2
Names and Synonyms
- 5-Chloro-2-(4-Chlorophenoxy)Benzenamine Synonym
- Benzenamine, 5-chloro-2-(4-chlorophenoxy)- Synonym
- Aniline, 5-chloro-2-(p-chlorophenoxy)- Synonym
- 5-Chloro-2-(4-chlorophenoxy)benzenamine Synonym
- 5-Chloro-2-(p-chlorophenoxy)aniline Synonym
- 4,4′-Dichloro-2-aminodiphenyl ether Synonym
- 2-Amino-4,4′-dichlorodiphenyl ether Synonym
- Fast Red FR Base Synonym
- 5-Chloro-2-(4-chlorophenoxy)aniline Synonym
- Red FR Base Synonym
- NSC 42129 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(Cl)C=C2N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WLJSUJOESWTGEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-(4-chlorophenoxy)benzenamine | 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...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
