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Molecule
3-(Benzyloxy)Aniline
CAS: 1484-26-0 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1484-26-0
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
1484-26-0
SMILES
Nc1cccc(OCc2ccccc2)c1
InChI Key
IGPFOKFDBICQMC-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2
Names and Synonyms
- 3-(Benzyloxy)Aniline Systematic Name
- Benzenamine, 3-(phenylmethoxy)- Synonym
- Aniline, m-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)benzenamine Synonym
- 3-(Benzyloxy)aniline Synonym
- m-(Benzyloxy)aniline Synonym
- 3-Aminophenyl benzyl ether Synonym
- m-Aminophenyl benzyl ether Synonym
- 3-(Phenylmethoxy)aniline Synonym
- 3-(Benzyloxy)phenylamine Synonym
- 3-(Benzyloxy)benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000004 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(N)=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGPFOKFDBICQMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62.5 °C | CAS Common Chemistry |
| Name | 3-(Benzyloxy)aniline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.847800000000001 | RDKit |
| 2.8478 | RDKit | |
| Molar Refractivity | 61.62840000000003 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 | 170 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
