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2,4-Difluorophenylacetic Acid
CAS: 81228-09-3 | C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81228-09-3
Molecular Formula:
C8H6F2O2
Molecular Mass:
172.13 g/mol
Names and Synonyms:
2,4-Difluorophenylacetic Acid
Benzeneacetic acid, 2,4-difluoro-
2,4-Difluorobenzeneacetic acid
2,4-Difluorophenylacetic acid
2-(2,4-Difluorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(F)cc1F
InChI:
InChI=1S/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
Key Properties
Melting Point
117.00 °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 | 172.13 g/mol | CAS Common Chemistry |
| 172.12999999999997 g/mol | RDKit | |
| 172.033585872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QPKZIGHNRLZBCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.00 °C | CAS Common Chemistry |
| Name | 2,4-Difluorophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5919 | RDKit |
| Molar Refractivity | 37.697800000000015 | RDKit |
