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2-[(4-Chlorophenyl)Thio]Acetic Acid
CAS: 3405-88-7 | C8H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3405-88-7
Molecular Formula:
C8H7ClO2S
Molecular Mass:
202.66 g/mol
Names and Synonyms:
2-[(4-Chlorophenyl)Thio]Acetic Acid
Acetic acid, 2-[(4-chlorophenyl)thio]-
Acetic acid, [(p-chlorophenyl)thio]-
Acetic acid, [(4-chlorophenyl)thio]-
2-[(4-Chlorophenyl)thio]acetic acid
[(p-Chlorophenyl)thio]acetic acid
WR 5994
2-(p-Chlorophenylthio)acetic acid
W 2683
p-Chlorophenylmercaptoacetic acid
[(4-Chlorophenyl)thio]acetic acid
S-(p-Chlorophenyl)mercaptoacetic acid
NSC 33051
2-[(4-Chlorophenyl)sulfanyl]acetic acid
2-(4-Chlorophenyl)sulfanylacetic acid
Identifiers:
SMILES:
O=C(O)CSc1ccc(Cl)cc1
InChI:
InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
105 °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 | 202.66 g/mol | CAS Common Chemistry |
| 202.662 g/mol | RDKit | |
| 201.985528144 g/mol | RDKit | |
| 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 | RDKit |
