Back to Search
Indoxyl Acetate
CAS: 608-08-2 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-08-2
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
Indoxyl Acetate
1H-Indol-3-ol, 3-acetate
Indol-3-ol, acetate (ester)
Indoxyl acetate
1H-Indol-3-ol, acetate (ester)
Indol-3-ol, acetate
3-Acetoxyindole
3-Indoxyl acetate
3-Indolyl acetate
NSC 13964
1H-Indol-3-yl acetate
Identifiers:
SMILES:
CC(=O)Oc1c[nH]c2ccccc12
InChI:
InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3
Key Properties
Melting Point
129 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CNC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBOPQACSHPPKEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Indoxyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 2.0931999999999995 | RDKit |
| Molar Refractivity | 49.60770000000002 | RDKit |
