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1-(1H-Indol-1-Yl)Ethanone
CAS: 576-15-8 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
576-15-8
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
1-(1H-Indol-1-Yl)Ethanone
Ethanone, 1-(1H-indol-1-yl)-
Indole, 1-acetyl-
1H-Indole, 1-acetyl-
1-(1H-Indol-1-yl)ethanone
N-Acetylindole
1-Acetylindole
NSC 521758
1-(1H-Indol-1-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)n1ccc2ccccc21
InChI:
InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
Key Properties
Boiling Point
135 °C @ Press: 6-6.5 Torr
CAS Common Chemistry
Melting Point
189 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.387 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 135 °C @ Press: 6-6.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=CC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | 1-(1H-Indol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.3014 | RDKit |
| Molar Refractivity | 48.238500000000016 | RDKit |
