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4-(4-Chlorophenoxy)Benzenamine
CAS: 101-79-1 | C12H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-79-1
Molecular Formula:
C12H10ClNO
Molecular Mass:
219.67 g/mol
Names and Synonyms:
4-(4-Chlorophenoxy)Benzenamine
Benzenamine, 4-(4-chlorophenoxy)-
Aniline, p-(p-chlorophenoxy)-
4-(4-Chlorophenoxy)benzenamine
p-(p-Chlorophenoxy)aniline
4-Amino-4′-chlorodiphenyl ether
4-Chloro-4′-aminodiphenyl ether
4-(4-Chlorophenoxy)aniline
NSC 75571
[4-(4-Chlorophenoxy)phenyl]amine
Identifiers:
SMILES:
Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChI:
InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
Key Properties
Melting Point
100 °C
CAS Common Chemistry
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 | 219.67 g/mol | CAS Common Chemistry |
| 219.67100000000002 g/mol | RDKit | |
| 219.04509162 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 62.38040000000002 | RDKit |
