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6-Hydroxyindole
CAS: 2380-86-1 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2380-86-1
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
6-Hydroxyindole
6-Hydroxyindole
Indol-6-ol
1H-Indol-6-ol
Identifiers:
SMILES:
Oc1ccc2cc[nH]c2c1
InChI:
InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.8734999999999995 | RDKit |
molecular_mass | 133.15 g/mol | Legacy Database |
cas-canonical-smile | OC=1C=CC=2C=CNC2C1 None | Legacy Database |
cas-inchi | InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H None | Legacy Database |
cas-inchi-key | InChIKey=XAWPKHNOFIWWNZ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 125.5 °C None | Legacy Database |
cas-name | 6-Hydroxyindole None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 39.96350000000001 | RDKit |