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[3-(Trifluoromethyl)Phenyl]Acetic Acid
CAS: 351-35-9 | C9H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
351-35-9
Molecular Formula:
C9H7F3O2
Molecular Mass:
204.15 g/mol
Names and Synonyms:
[3-(Trifluoromethyl)Phenyl]Acetic Acid
Benzeneacetic acid, 3-(trifluoromethyl)-
Acetic acid, (α,α,α-trifluoro-m-tolyl)-
3-(Trifluoromethyl)benzeneacetic acid
(m-Trifluoromethylphenyl)acetic acid
[3-(Trifluoromethyl)phenyl]acetic acid
3-Trifluoromethylbenzeneacetic acid
(α,α,α-Trifluoro-m-tolyl)acetic acid
2-[3-(Trifluoromethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
Key Properties
Melting Point
77 °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 | 204.15 g/mol | CAS Common Chemistry |
| 204.14699999999996 g/mol | RDKit | |
| 204.039814124 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BLXXCCIBGGBDHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | [3-(Trifluoromethyl)phenyl]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.3325000000000005 | RDKit |
| Molar Refractivity | 42.783800000000014 | RDKit |
