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5-Fluoro-2-Methoxybenzeneacetic Acid
CAS: 383134-85-8 | C9H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
383134-85-8
Molecular Formula:
C9H9FO3
Molecular Mass:
184.17 g/mol
Names and Synonyms:
5-Fluoro-2-Methoxybenzeneacetic Acid
Benzeneacetic acid, 5-fluoro-2-methoxy-
5-Fluoro-2-methoxybenzeneacetic acid
NSC 190367
NSC 190372
2-(5-Fluoro-2-methoxyphenyl)acetic acid
(5-Fluoro-2-methoxy-phenyl)-acetic acid
Identifiers:
SMILES:
COc1ccc(F)cc1CC(=O)O
InChI:
InChI=1S/C9H9FO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
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 | 184.17 g/mol | CAS Common Chemistry |
| 184.16599999999997 g/mol | RDKit | |
| 184.053572368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(F)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WGZCWKASVDIAOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methoxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4614 | RDKit |
| Molar Refractivity | 44.291800000000016 | RDKit |
