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Indoxyl
CAS: 480-93-3 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480-93-3
Molecular Formula:
C8H7NO
Molecular Weight:
133.14999999999998 g/mol
Names and Synonyms:
Indoxyl
1H-Indol-3-ol
Indol-3-ol
Indoxyl
3-Hydroxyindole
Identifiers:
SMILES:
Oc1c[nH]c2ccccc12
InChI:
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)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 |
| wikipedia_url | https://en.wikipedia.org/wiki/Indoxyl None | Legacy Database |
| cas-canonical-smile | OC1=CNC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 85-87 °C None | Legacy Database |
| cas-name | Indoxyl None | Legacy Database |
| wikipedia-name | Indoxyl None | Legacy Database |
| LogP | 1.8734999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.14999999999998 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 | 39.96350000000002 | RDKit |
