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Molecule
2-Phenoxyaniline
CAS: 2688-84-8 · C12H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2688-84-8
- Molecular Formula
- C12H11NO
- Molecular Mass
- 185.23 g/mol
Identifiers
CAS Registry Number
2688-84-8
SMILES
Nc1ccccc1Oc1ccccc1
InChI Key
NMFFUUFPJJOWHK-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
Names and Synonyms
- 2-Phenoxyaniline Systematic Name
- Benzenamine, 2-phenoxy- Synonym
- Aniline, o-phenoxy- Synonym
- 2-Phenoxybenzenamine Synonym
- 2-Aminodiphenyl ether Synonym
- o-Phenoxyaniline Synonym
- o-Aminophenyl phenyl ether Synonym
- 2-Phenoxyaniline Synonym
- o-Aminodiphenyl ether Synonym
- NSC 39655 Synonym
- 2-Phenoxyphenylamine Synonym
- 2-Aminophenyl phenyl ether Synonym
- 2-Phenoxylaniline Synonym
- 2-Phenoxaniline 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 | 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 |
| 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...
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200 ppm
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| 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.
