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5-Benzyloxyindole
CAS: 1215-59-4 | C15H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1215-59-4
Molecular Formula:
C15H13NO
Molecular Mass:
223.27 g/mol
Names and Synonyms:
5-Benzyloxyindole
1H-Indole, 5-(phenylmethoxy)-
Indole, 5-(benzyloxy)-
5-(Phenylmethoxy)-1H-indole
5-Benzyloxyindole
5-(Phenylmethoxy)indole
5-(Benzyloxy)-1H-indole
Benzyl 1H-indol-5-yl ether
NSC 62895
CC-1-17
Identifiers:
SMILES:
c1ccc(COc2ccc3[nH]ccc3c2)cc1
InChI:
InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
Key Properties
Boiling Point
200-210 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
96-97 °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 | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| 223.099714036 g/mol | RDKit | |
| Boiling Point | 200-210 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=2NC=CC2C1)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCQLPDZCNSVBMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 5-Benzyloxyindole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.02 Ų | RDKit |
| LogP | 3.746900000000002 | RDKit |
| Molar Refractivity | 69.07270000000003 | RDKit |
