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2-Phenoxyaniline
CAS: 2688-84-8 | C12H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2688-84-8
Molecular Formula:
C12H11NO
Molecular Mass:
185.23 g/mol
Names and Synonyms:
2-Phenoxyaniline
Benzenamine, 2-phenoxy-
Aniline, o-phenoxy-
2-Phenoxybenzenamine
2-Aminodiphenyl ether
o-Phenoxyaniline
o-Aminophenyl phenyl ether
2-Phenoxyaniline
o-Aminodiphenyl ether
NSC 39655
2-Phenoxyphenylamine
2-Aminophenyl phenyl ether
2-Phenoxylaniline
2-Phenoxaniline
Identifiers:
SMILES:
Nc1ccccc1Oc1ccccc1
InChI:
InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
Key Properties
Boiling Point
308 °C
CAS Common Chemistry
Melting Point
45.8 °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 | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.084063972 g/mol | RDKit | |
| Boiling Point | 308 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NMFFUUFPJJOWHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.8 °C | CAS Common Chemistry |
| Name | 2-Phenoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.0611000000000015 | RDKit |
| Molar Refractivity | 57.370400000000025 | RDKit |
