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3-(Benzyloxy)Aniline
CAS: 1484-26-0 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1484-26-0
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
3-(Benzyloxy)Aniline
Benzenamine, 3-(phenylmethoxy)-
Aniline, m-(benzyloxy)-
3-(Phenylmethoxy)benzenamine
3-(Benzyloxy)aniline
m-(Benzyloxy)aniline
3-Aminophenyl benzyl ether
m-Aminophenyl benzyl ether
3-(Phenylmethoxy)aniline
3-(Benzyloxy)phenylamine
3-(Benzyloxy)benzenamine
Identifiers:
SMILES:
Nc1cccc(OCc2ccccc2)c1
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
Key Properties
Boiling Point
170 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
61-62.5 °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 | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000004 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 61.62840000000003 | RDKit |
