Back to Search
Indole-3-Acrylic Acid
CAS: 1204-06-4 | C11H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1204-06-4
Molecular Formula:
C11H9NO2
Molecular Mass:
187.20 g/mol
Names and Synonyms:
Indole-3-Acrylic Acid
3-(1H-Indol-3-yl)acrylic acid
2-Propenoic acid, 3-(1H-indol-3-yl)-
Indole-3-acrylic acid
3-(1H-Indol-3-yl)-2-propenoic acid
3-Indolylacrylic acid
Indoleacrylic acid
3-β-Indoleacrylic acid
3-(3-Indolyl)acrylic acid
NSC 137806
NSC 29428
NSC 612862
3-(Indol-3-yl)prop-2-enoic acid
Identifiers:
SMILES:
O=C(O)C=Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)
Key Properties
Melting Point
195-196 °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 | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| 187.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PLVPPLCLBIEYEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | Indole-3-acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 2.2657 | RDKit |
| Molar Refractivity | 54.96850000000001 | RDKit |
