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Molecule
2-(O-Tolyloxy)Aniline
CAS: 3840-18-4 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3840-18-4
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
3840-18-4
SMILES
Cc1ccccc1Oc1ccccc1N
InChI Key
JYJPXACGURQSCB-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,14H2,1H3
Names and Synonyms
- 2-(O-Tolyloxy)Aniline Synonym
- Benzenamine, 2-(2-methylphenoxy)- Synonym
- Aniline, o-(o-tolyloxy)- Synonym
- 2-(2-Methylphenoxy)benzenamine Synonym
- o-(o-Tolyloxy)aniline Synonym
- 2-Amino-2′-methyldiphenyl ether Synonym
- 2-(o-Tolyloxy)aniline Synonym
- NSC 163942 Synonym
- 2-(o-Tolyloxy)benzenamine Synonym
- 2-(2-Methylphenoxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1N)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYJPXACGURQSCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(o-Tolyloxy)aniline | 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 | 3.3695200000000014 | RDKit |
| 3.3695 | RDKit | |
| Molar Refractivity | 62.10740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
| Boiling Point | 110 °C @ 0.015 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
