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3-Chloro-5-(Trifluoromethyl)Benzeneacetic Acid
CAS: 886496-99-7 | C9H6ClF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886496-99-7
Molecular Formula:
C9H6ClF3O2
Molecular Mass:
238.59 g/mol
Names and Synonyms:
3-Chloro-5-(Trifluoromethyl)Benzeneacetic Acid
Benzeneacetic acid, 3-chloro-5-(trifluoromethyl)-
3-Chloro-5-(trifluoromethyl)benzeneacetic acid
2-[3-Chloro-5-(trifluoromethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(Cl)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H6ClF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(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 | 238.59 g/mol | CAS Common Chemistry |
| 238.59199999999998 g/mol | RDKit | |
| 238.000841772 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(Cl)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VEEZRFPBIRDYOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-(trifluoromethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.985900000000001 | RDKit |
| Molar Refractivity | 47.793800000000005 | RDKit |
