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6-Fluoroindole-3-Acetic Acid
CAS: 443-75-4 | C10H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-75-4
Molecular Formula:
C10H8FNO2
Molecular Mass:
193.18 g/mol
Names and Synonyms:
6-Fluoroindole-3-Acetic Acid
1H-Indole-3-acetic acid, 6-fluoro-
Indole-3-acetic acid, 6-fluoro-
6-Fluoro-1H-indole-3-acetic acid
6-Fluoroindole-3-acetic acid
SR 043
2-(6-Fluoro-1H-indol-3-yl)acetic acid
2-(6-Fluoro-1H-indol-3-yl)aceticacid
Identifiers:
SMILES:
O=C(O)Cc1c[nH]c2cc(F)ccc12
InChI:
InChI=1S/C10H8FNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)
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 | 193.18 g/mol | CAS Common Chemistry |
| 193.177 g/mol | RDKit | |
| 193.053906716 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=C(F)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8FNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OOEZASHYQRURRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Fluoroindole-3-acetic 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 | 1.9341000000000002 | RDKit |
| Molar Refractivity | 49.59650000000001 | RDKit |
