Back to Search
Molecule
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
Identifiers
CAS Registry Number
383134-85-8
SMILES
COc1ccc(F)cc1CC(=O)O
InChI Key
WGZCWKASVDIAOH-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Fluoro-2-Methoxybenzeneacetic Acid Synonym
- Benzeneacetic acid, 5-fluoro-2-methoxy- Synonym
- 5-Fluoro-2-methoxybenzeneacetic acid Synonym
- NSC 190367 Synonym
- NSC 190372 Synonym
- 2-(5-Fluoro-2-methoxyphenyl)acetic acid Synonym
- (5-Fluoro-2-methoxy-phenyl)-acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.17 g/mol | CAS Common Chemistry |
| 184.16599999999997 g/mol | RDKit | |
| 184.166 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 |
| 1.56 | chempirical lib | |
| Molar Refractivity | 44.291800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.053572368 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
Convert
Quick conversion
MW = 184.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO3.
