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4-[(Trifluoromethyl)Thio]Benzeneacetic Acid
CAS: 243977-23-3 | C9H7F3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
243977-23-3
Molecular Formula:
C9H7F3O2S
Molecular Mass:
236.21 g/mol
Names and Synonyms:
4-[(Trifluoromethyl)Thio]Benzeneacetic Acid
Benzeneacetic acid, 4-[(trifluoromethyl)thio]-
4-[(Trifluoromethyl)thio]benzeneacetic acid
4-(Trifluoromethylthio)phenylacetic acid
4-(Trifluoromethylsulfanyl)phenylacetic acid
2-[4-(Trifluoromethylthio)phenyl]acetic acid
2-[4-[(Trifluoromethyl)sulfanyl]phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(SC(F)(F)F)cc1
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)
Key Properties
Melting Point
116-117.5 °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 | 236.21 g/mol | CAS Common Chemistry |
| 236.21399999999997 g/mol | RDKit | |
| 236.011885124 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 |
| 4 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| 62.6 Ų | chempirical lib | |
| LogP | 2.925600000000001 | RDKit |
| 2.9256 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 49.69380000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib |
