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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
Names and Synonyms:
Indole-3-Acetic Acid
1H-Indole-3-acetic acid
Indole-3-acetic acid
3-IAA
Heteroauxin
IAA
β-Indoleacetic acid
Rhizopin
Indoleacetic acid
3-(Carboxymethyl)indole
β-IAA
α-IAA
GAP
2-(3-Indolyl)acetic acid
2-(1H-Indol-3-yl)acetic acid
3-Indolylmethylcarboxylic acid
(1H-Indol-3-yl)acetic acid
NSC 3787
3-(Carboxymethyl)-1H-indole
Noclosan
Bioenraiz
Identifiers:
SMILES:
O=C(O)Cc1c[nH]c2ccccc12
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)
Key Properties
Boiling Point
164-165 °C
CAS Common Chemistry
Melting Point
168.5 °C
CAS Common Chemistry
Density
1.58 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 | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| 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 |
| LogP | 1.795 | RDKit |
| Molar Refractivity | 49.638500000000015 | RDKit |
