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2-[(4-Fluorophenyl)Thio]Acetic Acid
CAS: 332-51-4 | C8H7FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
332-51-4
Molecular Formula:
C8H7FO2S
Molecular Mass:
186.21 g/mol
Names and Synonyms:
2-[(4-Fluorophenyl)Thio]Acetic Acid
Acetic acid, 2-[(4-fluorophenyl)thio]-
Acetic acid, [(p-fluorophenyl)thio]-
Acetic acid, [(4-fluorophenyl)thio]-
2-[(4-Fluorophenyl)thio]acetic acid
(p-Fluorophenylmercapto)acetic acid
[(4-Fluorophenyl)thio]acetic acid
(p-Fluorophenylthio)acetic acid
2-(4-Fluorophenylthio)acetic acid
[(4-Fluorophenyl)sulfanyl]acetic acid
2-[(4-Fluorophenyl)sulfanyl]acetic acid
2-(4-Fluorophenyl)sulfanylacetic acid
Identifiers:
SMILES:
O=C(O)CSc1ccc(F)cc1
InChI:
InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
70 °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 | 186.21 g/mol | CAS Common Chemistry |
| 186.207 g/mol | RDKit | |
| 186.015078684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HQEROVXUKINLPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 2-[(4-Fluorophenyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.0023999999999997 | RDKit |
| Molar Refractivity | 44.75980000000002 | RDKit |
