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Molecule
3-Chloro-5-(Trifluoromethyl)Benzeneacetic Acid
CAS: 886496-99-7 · C9H6ClF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886496-99-7
- Molecular Formula
- C9H6ClF3O2
- Molecular Mass
- 238.59 g/mol
Identifiers
CAS Registry Number
886496-99-7
SMILES
O=C(O)Cc1cc(Cl)cc(C(F)(F)F)c1
InChI Key
VEEZRFPBIRDYOE-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Chloro-5-(Trifluoromethyl)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-chloro-5-(trifluoromethyl)- Synonym
- 3-Chloro-5-(trifluoromethyl)benzeneacetic acid Synonym
- 2-[3-Chloro-5-(trifluoromethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.59 g/mol | CAS Common Chemistry |
| 238.59199999999998 g/mol | RDKit | |
| 238.592 g/mol | RDKit | |
| 238.589 g/mol | chempirical lib | |
| 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 |
| 2.9859 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 47.793800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 238.000841772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 238.59 g/mol. Edit any field — others recompute live.
