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Molecule
4-[(Trifluoromethyl)Thio]Benzeneacetic Acid
CAS: 243977-23-3 · C9H7F3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 243977-23-3
- Molecular Formula
- C9H7F3O2S
- Molecular Mass
- 236.21 g/mol
Identifiers
CAS Registry Number
243977-23-3
SMILES
O=C(O)Cc1ccc(SC(F)(F)F)cc1
InChI Key
BFDKCZMYQOSTJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
Names and Synonyms
- 4-[(Trifluoromethyl)Thio]Benzeneacetic Acid Synonym
- Benzeneacetic acid, 4-[(trifluoromethyl)thio]- Synonym
- 4-[(Trifluoromethyl)thio]benzeneacetic acid Synonym
- 4-(Trifluoromethylthio)phenylacetic acid Synonym
- 4-(Trifluoromethylsulfanyl)phenylacetic acid Synonym
- 2-[4-(Trifluoromethylthio)phenyl]acetic acid Synonym
- 2-[4-[(Trifluoromethyl)sulfanyl]phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.21 g/mol | CAS Common Chemistry |
| 236.21399999999997 g/mol | RDKit | |
| 236.214 g/mol | RDKit | |
| 236.207 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=C(SC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BFDKCZMYQOSTJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117.5 °C | CAS Common Chemistry |
| Name | 4-[(Trifluoromethyl)thio]benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.925600000000001 | RDKit |
| 2.9256 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 49.69380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 236.011885124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 236.21 g/mol. Edit any field — others recompute live.
