Back to Search
3-(3-Trifluoromethylphenyl)Propanoic Acid
CAS: 585-50-2 | C10H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-50-2
Molecular Formula:
C10H9F3O2
Molecular Mass:
218.17 g/mol
Names and Synonyms:
3-(3-Trifluoromethylphenyl)Propanoic Acid
Benzenepropanoic acid, 3-(trifluoromethyl)-
Hydrocinnamic acid, m-(trifluoromethyl)-
3-(Trifluoromethyl)benzenepropanoic acid
m-(Trifluoromethyl)hydrocinnamic acid
3-[3-(Trifluoromethyl)phenyl]propionic acid
3-Trifluoromethylbenzenepropanoic acid
3-(3-Trifluoromethylphenyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
Key Properties
Boiling Point
149 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
130-131 °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 | 218.17 g/mol | CAS Common Chemistry |
| 218.17399999999995 g/mol | RDKit | |
| 218.055464188 g/mol | RDKit | |
| Boiling Point | 149 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YLTJJMIWCCJIHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 3-(3-Trifluoromethylphenyl)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.722600000000001 | RDKit |
| Molar Refractivity | 47.40080000000002 | RDKit |
