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2-[(2,5-Dichlorophenyl)Thio]Acetic Acid
CAS: 6274-27-7 | C8H6Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6274-27-7
Molecular Formula:
C8H6Cl2O2S
Molecular Mass:
237.11 g/mol
Names and Synonyms:
2-[(2,5-Dichlorophenyl)Thio]Acetic Acid
Acetic acid, 2-[(2,5-dichlorophenyl)thio]-
Acetic acid, [(2,5-dichlorophenyl)thio]-
2-[(2,5-Dichlorophenyl)thio]acetic acid
[(2,5-Dichlorophenyl)thio]acetic acid
NSC 36971
(2,5-Dichlorophenylsulfanyl)acetic acid
2-[(2,5-Dichlorophenyl)sulfanyl]acetic acid
2-(2,5-Dichlorophenyl)sulfanylacetic acid
Identifiers:
SMILES:
O=C(O)CSc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Key Properties
Melting Point
130 °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 | 237.11 g/mol | CAS Common Chemistry |
| 237.107 g/mol | RDKit | |
| 235.946555792 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DCXXCTCEJFBLPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 2-[(2,5-Dichlorophenyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.1701000000000006 | RDKit |
| Molar Refractivity | 54.82180000000002 | RDKit |
