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Molecule
2-[(4-Fluorophenyl)Thio]Acetic Acid
CAS: 332-51-4 · C8H7FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 332-51-4
- Molecular Formula
- C8H7FO2S
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
332-51-4
SMILES
O=C(O)CSc1ccc(F)cc1
InChI Key
HQEROVXUKINLPI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 2-[(4-Fluorophenyl)Thio]Acetic Acid Systematic Name
- Acetic acid, 2-[(4-fluorophenyl)thio]- Synonym
- Acetic acid, [(p-fluorophenyl)thio]- Synonym
- Acetic acid, [(4-fluorophenyl)thio]- Synonym
- 2-[(4-Fluorophenyl)thio]acetic acid Synonym
- (p-Fluorophenylmercapto)acetic acid Synonym
- [(4-Fluorophenyl)thio]acetic acid Synonym
- (p-Fluorophenylthio)acetic acid Synonym
- 2-(4-Fluorophenylthio)acetic acid Synonym
- [(4-Fluorophenyl)sulfanyl]acetic acid Synonym
- 2-[(4-Fluorophenyl)sulfanyl]acetic acid Synonym
- 2-(4-Fluorophenyl)sulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.207 g/mol | RDKit | |
| 188.093 g/mol | chempirical lib | |
| 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 |
| 2.0024 | RDKit | |
| Molar Refractivity | 44.75980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 186.015078684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 186.21 g/mol. Edit any field — others recompute live.
