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5-Methoxyindoleacetic Acid
CAS: 3471-31-6 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3471-31-6
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
5-Methoxyindoleacetic Acid
1H-Indole-3-acetic acid, 5-methoxy-
Indole-3-acetic acid, 5-methoxy-
5-Methoxy-1H-indole-3-acetic acid
5-Methoxyindoleacetic acid
5-Methoxy-3-indoleacetic acid
5-Methoxy-3-indolylacetic acid
5-Methyloxyindole-3-acetic acid
Methoxyindoleacetic acid
5-Methoxy-IAA
2-(5-Methoxy-3-indolyl)acetic acid
2-(5-Methoxy-1H-indol-3-yl)acetic acid
(5-Methoxy-1H-indol-3-yl)acetic acid
Identifiers:
SMILES:
COc1ccc2[nH]cc(CC(=O)O)c2c1
InChI:
InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
Key Properties
Melting Point
146-147 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999997 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | 5-Methoxyindoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| LogP | 1.8035999999999999 | RDKit |
| Molar Refractivity | 56.190500000000014 | RDKit |
