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Molecule
3-(3-Trifluoromethylphenyl)Propanoic Acid
CAS: 585-50-2 · C10H9F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-50-2
- Molecular Formula
- C10H9F3O2
- Molecular Mass
- 218.17 g/mol
Identifiers
CAS Registry Number
585-50-2
SMILES
O=C(O)CCc1cccc(C(F)(F)F)c1
InChI Key
YLTJJMIWCCJIHI-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(3-Trifluoromethylphenyl)Propanoic Acid Systematic Name
- Benzenepropanoic acid, 3-(trifluoromethyl)- Synonym
- Hydrocinnamic acid, m-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)benzenepropanoic acid Synonym
- m-(Trifluoromethyl)hydrocinnamic acid Synonym
- 3-[3-(Trifluoromethyl)phenyl]propionic acid Synonym
- 3-Trifluoromethylbenzenepropanoic acid Synonym
- 3-(3-Trifluoromethylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.17 g/mol | CAS Common Chemistry |
| 218.17399999999995 g/mol | RDKit | |
| 218.174 g/mol | RDKit | |
| 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 |
| 2.7226 | RDKit | |
| 2.82 | chempirical lib | |
| Molar Refractivity | 47.40080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 218.055464188 g/mol | RDKit |
| Boiling Point | 149 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 218.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9F3O2.
