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(3-Fluoro-4-Methoxyphenyl)Acetic Acid
CAS: 452-14-2 | C9H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-14-2
Molecular Formula:
C9H9FO3
Molecular Mass:
184.17 g/mol
Names and Synonyms:
(3-Fluoro-4-Methoxyphenyl)Acetic Acid
Benzeneacetic acid, 3-fluoro-4-methoxy-
Acetic acid, (3-fluoro-4-methoxyphenyl)-
3-Fluoro-4-methoxybenzeneacetic acid
(3-Fluoro-4-methoxyphenyl)acetic acid
2-(3-Fluoro-4-methoxyphenyl)acetic acid
Identifiers:
SMILES:
COc1ccc(CC(=O)O)cc1F
InChI:
InChI=1S/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
Key Properties
Melting Point
116 °C
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 | 184.17 g/mol | CAS Common Chemistry |
| 184.166 g/mol | RDKit | |
| 184.053572368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VURNBRZIFABCRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | (3-Fluoro-4-methoxyphenyl)acetic 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 | 44.29180000000001 | RDKit |
