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2-Methyl-1H-Indol-5-Ol
CAS: 13314-85-7 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13314-85-7
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
2-Methyl-1H-Indol-5-Ol
1H-Indol-5-ol, 2-methyl-
Indol-5-ol, 2-methyl-
2-Methyl-1H-indol-5-ol
5-Hydroxy-2-methylindole
2-Methyl-5-hydroxyindole
5-Hydroxy-2-methyl-1H-indole
Identifiers:
SMILES:
Cc1cc2cc(O)ccc2[nH]1
InChI:
InChI=1S/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.18192 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=CC=2NC(=CC2C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MDWJZBVEVLTXDE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 188 °C None | Legacy Database |
| cas-name | 2-Methyl-1H-indol-5-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.70050000000002 | RDKit |
