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2-Benzyloxyaniline
CAS: 20012-63-9 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20012-63-9
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
2-Benzyloxyaniline
Benzenamine, 2-(phenylmethoxy)-
Aniline, o-(benzyloxy)-
2-(Phenylmethoxy)benzenamine
2-Aminophenyl benzyl ether
o-(Benzyloxy)aniline
o-Aminophenyl benzyl ether
O-Benzyl-o-aminophenol
2-Benzyloxyaniline
2-(Benzyloxy)phenylamine
NSC 46882
2-(Benzyloxy)benzenamine
2-Phenylmethoxyaniline
Identifiers:
SMILES:
Nc1ccccc1OCc1ccccc1
InChI:
InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
Key Properties
Boiling Point
186-187 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
39-40 °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 |
| 199.25300000000001 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Boiling Point | 186-187 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1N)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PLPVLSBYYOWFKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | 2-Benzyloxyaniline | 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 |
