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Molecule
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
Identifiers
CAS Registry Number
3586-12-7
SMILES
Nc1cccc(Oc2ccccc2)c1
InChI Key
UCSYVYFGMFODMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
Names and Synonyms
- 3-Phenoxybenzenamine Systematic Name
- Benzenamine, 3-phenoxy- Synonym
- Aniline, m-phenoxy- Synonym
- 3-Phenoxybenzenamine Synonym
- 3-Phenoxyaniline Synonym
- m-Aminophenyl phenyl ether Synonym
- 3-Aminodiphenyl ether Synonym
- m-Phenoxyaniline Synonym
- NSC 57083 Synonym
- (3-Phenoxyphenyl)amine Synonym
- 3-(Phenyloxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.226 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 |
| 3.0611 | RDKit | |
| Molar Refractivity | 57.370400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 185.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO.
