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5-Hydroxyindole
CAS: 1953-54-4 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1953-54-4
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
5-Hydroxyindole
NSC 87503
5-Hydroxy-1H-indole
5-Hydroxyindole
Indol-5-ol
1H-Indol-5-ol
Identifiers:
SMILES:
Oc1ccc2[nH]ccc2c1
InChI:
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=CC=2NC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=LMIQERWZRIFWNZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107-108 °C None | Legacy Database |
| cas-name | 5-Hydroxyindole None | Legacy Database |
| LogP | 1.8735 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.96350000000001 | RDKit |
