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5-Chloro-2-Phenoxybenzenamine
CAS: 93-67-4 | C12H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-67-4
Molecular Formula:
C12H10ClNO
Molecular Mass:
219.67 g/mol
Names and Synonyms:
5-Chloro-2-Phenoxybenzenamine
Benzenamine, 5-chloro-2-phenoxy-
Aniline, 5-chloro-2-phenoxy-
5-Chloro-2-phenoxybenzenamine
5-Chloro-2-phenoxyaniline
4-Chloro-2-aminodiphenyl ether
2-Amino-4-chlorodiphenyl ether
NSC 59759
5-Chloro-2-phenoxyphenylamine
1-Amino-5-chloro-2-phenoxybenzene
Identifiers:
SMILES:
Nc1cc(Cl)ccc1Oc1ccccc1
InChI:
InChI=1S/C12H10ClNO/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2
Key Properties
Boiling Point
190-192 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
39-41 °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 | |
| Boiling Point | 190-192 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC=2C=CC=CC2)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClNO/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXEBHIMOUHBBOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-phenoxybenzenamine | 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 | 3.714500000000001 | RDKit |
| Molar Refractivity | 62.38040000000002 | RDKit |
