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4-Benzyloxyaniline
CAS: 6373-46-2 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6373-46-2
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
4-Benzyloxyaniline
Benzenamine, 4-(phenylmethoxy)-
Aniline, p-(benzyloxy)-
4-(Phenylmethoxy)benzenamine
p-(Benzyloxy)aniline
4-Benzyloxyaniline
4-Aminophenyl benzyl ether
p-Aminophenyl benzyl ether
NSC 59995
4-(Phenylmethoxy)aniline
4-Benzyloxyphenylamine
4-(Benzyloxy)benzenamine
Identifiers:
SMILES:
Nc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2
Key Properties
Boiling Point
161-164 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
54-55 °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 | 161-164 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(N)C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FIIDVVUUWRJXLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 4-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 |
