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Molecule
Indoxyl Acetate
CAS: 608-08-2 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-08-2
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
608-08-2
SMILES
CC(=O)Oc1c[nH]c2ccccc12
InChI Key
JBOPQACSHPPKEP-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3
Names and Synonyms
- Indoxyl Acetate Common Name
- 1H-Indol-3-ol, 3-acetate Synonym
- Indol-3-ol, acetate (ester) Synonym
- Indoxyl acetate Synonym
- 1H-Indol-3-ol, acetate (ester) Synonym
- Indol-3-ol, acetate Synonym
- 3-Acetoxyindole Synonym
- 3-Indoxyl acetate Synonym
- 3-Indolyl acetate Synonym
- NSC 13964 Synonym
- 1H-Indol-3-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| 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 |
| 38.3 Ų | chempirical lib | |
| LogP | 2.0931999999999995 | RDKit |
| 2.0932 | RDKit | |
| Molar Refractivity | 49.60770000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
