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1H-Indole-7-Methanol
CAS: 1074-87-9 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-87-9
Molecular Formula:
C9H9NO
Molecular Weight:
147.17699999999996 g/mol
Names and Synonyms:
1H-Indole-7-Methanol
(1H-Indol-7-yl)methanol
Indole-7-methanol
1H-Indole-7-methanol
Identifiers:
SMILES:
OCc1cccc2cc[nH]c12
InChI:
InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-5,10-11H,6H2
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 | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=CC=CC=2C=CNC21 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-5,10-11H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UBJBKRMNBMMMHZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 55-56 °C None | Legacy Database |
| cas-name | 1H-Indole-7-methanol None | Legacy Database |
| LogP | 1.6602 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.17699999999996 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 | 1 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 | 44.22150000000001 | RDKit |
