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Molecule
Indoxyl
CAS: 480-93-3 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 480-93-3
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
480-93-3
SMILES
Oc1c[nH]c2ccccc12
InChI Key
PCKPVGOLPKLUHR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
Names and Synonyms
- Indoxyl Synonym
- 1H-Indol-3-ol Synonym
- Indol-3-ol Synonym
- Indoxyl Synonym
- 3-Hydroxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| 134.158 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indoxyl | CAS Common Chemistry |
| Canonical SMILES | OC1=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=PCKPVGOLPKLUHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C | CAS Common Chemistry |
| Name | Indoxyl | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 1.8734999999999997 | RDKit |
| 1.8735 | RDKit | |
| Molar Refractivity | 39.96350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 133.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
