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Molecule
(3-Fluoro-4-Methoxyphenyl)Acetic Acid
CAS: 452-14-2 · C9H9FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-14-2
- Molecular Formula
- C9H9FO3
- Molecular Mass
- 184.17 g/mol
Identifiers
CAS Registry Number
452-14-2
SMILES
COc1ccc(CC(=O)O)cc1F
InChI Key
VURNBRZIFABCRU-UHFFFAOYSA-N
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)
Names and Synonyms
- (3-Fluoro-4-Methoxyphenyl)Acetic Acid Common Name
- Benzeneacetic acid, 3-fluoro-4-methoxy- Synonym
- Acetic acid, (3-fluoro-4-methoxyphenyl)- Synonym
- 3-Fluoro-4-methoxybenzeneacetic acid Synonym
- (3-Fluoro-4-methoxyphenyl)acetic acid Synonym
- 2-(3-Fluoro-4-methoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.17 g/mol | CAS Common Chemistry |
| 184.166 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 |
| 1.56 | chempirical lib | |
| Molar Refractivity | 44.29180000000001 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
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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
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MW = 184.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO3.
