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Molecule
[2-(Trifluoromethyl)Phenyl]Acetic Acid
CAS: 3038-48-0 · C9H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3038-48-0
- Molecular Formula
- C9H7F3O2
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
3038-48-0
SMILES
O=C(O)Cc1ccccc1C(F)(F)F
InChI Key
TYOCDHCKTWANIR-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
Names and Synonyms
- [2-(Trifluoromethyl)Phenyl]Acetic Acid Synonym
- Benzeneacetic acid, 2-(trifluoromethyl)- Synonym
- Acetic acid, (α,α,α-trifluoro-o-tolyl)- Synonym
- 2-(Trifluoromethyl)benzeneacetic acid Synonym
- (α,α,α-Trifluoro-o-tolyl)acetic acid Synonym
- o-(Trifluoromethyl)phenylacetic acid Synonym
- [2-(Trifluoromethyl)phenyl]acetic acid Synonym
- 2-[2-(Trifluoromethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.14699999999993 g/mol | RDKit | |
| 204.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TYOCDHCKTWANIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | [2-(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 |
| 2.3325 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 42.78380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 204.039814124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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 = 204.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O2.
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[3-(Trifluoromethyl)Phenyl]Acetic Acid
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Benzoic acid, 2-methyl-5-(trifluoromethyl)-
CAS 13055-63-5
2-Methoxy-4-(Trifluoromethyl)Benzaldehyde
CAS 132927-09-4
