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Molecule
Indole-3-Acetic Acid
CAS: 87-51-4 · C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-51-4
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
87-51-4
SMILES
O=C(O)Cc1c[nH]c2ccccc12
InChI Key
SEOVTRFCIGRIMH-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Names and Synonyms
- Indole-3-Acetic Acid Common Name
- 1H-Indole-3-acetic acid Synonym
- Indole-3-acetic acid Synonym
- 3-IAA Synonym
- Heteroauxin Synonym
- IAA Synonym
- β-Indoleacetic acid Synonym
- Rhizopin Synonym
- Indoleacetic acid Synonym
- 3-(Carboxymethyl)indole Synonym
- β-IAA Synonym
- α-IAA Synonym
- GAP Synonym
- 2-(3-Indolyl)acetic acid Synonym
- 2-(1H-Indol-3-yl)acetic acid Synonym
- 3-Indolylmethylcarboxylic acid Synonym
- (1H-Indol-3-yl)acetic acid Synonym
- NSC 3787 Synonym
- 3-(Carboxymethyl)-1H-indole Synonym
- Noclosan Synonym
- Bioenraiz 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 | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.576 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indole-3-acetic_acid | CAS Common Chemistry |
| Boiling Point | 164-165 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168.5 °C | CAS Common Chemistry |
| Name | Indole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 1.795 | RDKit |
| Molar Refractivity | 49.638500000000015 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; density = 1.580 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
