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4-Fluoro-3-(Trifluoromethyl)Benzeneacetic Acid
CAS: 220227-47-4 | C9H6F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220227-47-4
Molecular Formula:
C9H6F4O2
Molecular Mass:
222.14 g/mol
Names and Synonyms:
4-Fluoro-3-(Trifluoromethyl)Benzeneacetic Acid
Benzeneacetic acid, 4-fluoro-3-(trifluoromethyl)-
4-Fluoro-3-(trifluoromethyl)benzeneacetic acid
(4-Fluoro-3-trifluoromethylphenyl)acetic acid
2-[4-Fluoro-3-(trifluoromethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(F)c(C(F)(F)F)c1
InChI:
InChI=1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
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 | 222.14 g/mol | CAS Common Chemistry |
| 222.13699999999994 g/mol | RDKit | |
| 222.030392312 g/mol | RDKit | |
| 222.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(F)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MGQPQAYFSXCYPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4716000000000005 | RDKit |
| 2.4716 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 42.74180000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib |
Related Molecules
Other compounds with formula C9H6F4O2
