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Molecule
2-[(4-Chlorophenyl)Thio]Acetic Acid
CAS: 3405-88-7 · C8H7ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3405-88-7
- Molecular Formula
- C8H7ClO2S
- Molecular Mass
- 202.66 g/mol
Identifiers
CAS Registry Number
3405-88-7
SMILES
O=C(O)CSc1ccc(Cl)cc1
InChI Key
YPKLXLYGMAWXDO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 2-[(4-Chlorophenyl)Thio]Acetic Acid Synonym
- Acetic acid, 2-[(4-chlorophenyl)thio]- Synonym
- Acetic acid, [(p-chlorophenyl)thio]- Synonym
- Acetic acid, [(4-chlorophenyl)thio]- Synonym
- 2-[(4-Chlorophenyl)thio]acetic acid Synonym
- [(p-Chlorophenyl)thio]acetic acid Synonym
- WR 5994 Synonym
- 2-(p-Chlorophenylthio)acetic acid Synonym
- W 2683 Synonym
- p-Chlorophenylmercaptoacetic acid Synonym
- [(4-Chlorophenyl)thio]acetic acid Synonym
- S-(p-Chlorophenyl)mercaptoacetic acid Synonym
- NSC 33051 Synonym
- 2-[(4-Chlorophenyl)sulfanyl]acetic acid Synonym
- 2-(4-Chlorophenyl)sulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.66 g/mol | CAS Common Chemistry |
| 202.662 g/mol | RDKit | |
| 204.545 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2S/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=YPKLXLYGMAWXDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 2-[(4-Chlorophenyl)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 | 2.5167 | RDKit |
| Molar Refractivity | 49.81180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 201.985528144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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 = 202.66 g/mol. Edit any field — others recompute live.
