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Indole-3-Acetonitrile
CAS: 771-51-7 | C10H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
771-51-7
Molecular Formula:
C10H8N2
Molecular Mass:
156.19 g/mol
Names and Synonyms:
Indole-3-Acetonitrile
1H-Indole-3-acetonitrile
Indole-3-acetonitrile
3-Indolylacetonitrile
Indoleacetonitrile
Indolylacetonitrile
3-(Cyanomethyl)indole
IAN
3-Cyanomethyl-1H-indole
NSC 523272
(1H-Indol-3-yl)acetonitrile
2-(1H-Indol-3-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1c[nH]c2ccccc12
InChI:
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Key Properties
Boiling Point
160 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
34.5-36.0 °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 | 156.19 g/mol | CAS Common Chemistry |
| 156.188 g/mol | RDKit | |
| 156.068748256 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-36.0 °C | CAS Common Chemistry |
| Name | Indole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 2.23398 | RDKit |
| Molar Refractivity | 47.61570000000002 | RDKit |
