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3-Phenoxybenzenamine
CAS: 3586-12-7 | C12H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3586-12-7
Molecular Formula:
C12H11NO
Molecular Mass:
185.23 g/mol
Names and Synonyms:
3-Phenoxybenzenamine
Benzenamine, 3-phenoxy-
Aniline, m-phenoxy-
3-Phenoxybenzenamine
3-Phenoxyaniline
m-Aminophenyl phenyl ether
3-Aminodiphenyl ether
m-Phenoxyaniline
NSC 57083
(3-Phenoxyphenyl)amine
3-(Phenyloxy)aniline
Identifiers:
SMILES:
Nc1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
Key Properties
Boiling Point
315 °C
CAS Common Chemistry
Melting Point
37 °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 | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)C2=CC=CC(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCSYVYFGMFODMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 3-Phenoxybenzenamine | 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 |
