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Molecule
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
Identifiers
CAS Registry Number
6274-27-7
SMILES
O=C(O)CSc1cc(Cl)ccc1Cl
InChI Key
DCXXCTCEJFBLPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- 2-[(2,5-Dichlorophenyl)Thio]Acetic Acid Synonym
- Acetic acid, 2-[(2,5-dichlorophenyl)thio]- Synonym
- Acetic acid, [(2,5-dichlorophenyl)thio]- Synonym
- 2-[(2,5-Dichlorophenyl)thio]acetic acid Synonym
- [(2,5-Dichlorophenyl)thio]acetic acid Synonym
- NSC 36971 Synonym
- (2,5-Dichlorophenylsulfanyl)acetic acid Synonym
- 2-[(2,5-Dichlorophenyl)sulfanyl]acetic acid Synonym
- 2-(2,5-Dichlorophenyl)sulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.11 g/mol | CAS Common Chemistry |
| 237.107 g/mol | RDKit | |
| 238.987 g/mol | chempirical lib | |
| 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 |
| 3.1701 | RDKit | |
| Molar Refractivity | 54.82180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 235.946555792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 237.11 g/mol. Edit any field — others recompute live.
