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Molecule
4-(4-Chlorophenoxy)Benzenamine
CAS: 101-79-1 · C12H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-79-1
- Molecular Formula
- C12H10ClNO
- Molecular Mass
- 219.67 g/mol
Identifiers
CAS Registry Number
101-79-1
SMILES
Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChI Key
YTISFYMPVILQRL-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
Names and Synonyms
- 4-(4-Chlorophenoxy)Benzenamine Synonym
- Benzenamine, 4-(4-chlorophenoxy)- Synonym
- Aniline, p-(p-chlorophenoxy)- Synonym
- 4-(4-Chlorophenoxy)benzenamine Synonym
- p-(p-Chlorophenoxy)aniline Synonym
- 4-Amino-4′-chlorodiphenyl ether Synonym
- 4-Chloro-4′-aminodiphenyl ether Synonym
- 4-(4-Chlorophenoxy)aniline Synonym
- NSC 75571 Synonym
- [4-(4-Chlorophenoxy)phenyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.67 g/mol | CAS Common Chemistry |
| 219.67100000000002 g/mol | RDKit | |
| 219.671 g/mol | RDKit | |
| 219.668 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTISFYMPVILQRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 4-(4-Chlorophenoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.714500000000002 | RDKit |
| 3.7145 | RDKit | |
| Molar Refractivity | 62.38040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 219.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10ClNO.
