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2,5-Dichlorothiophene
CAS: 3172-52-9 | C4H2Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3172-52-9
- Molecular Formula
- C4H2Cl2S
- Molecular Mass
- 153.03 g/mol
Identifiers
CAS Registry Number
3172-52-9
SMILES
Clc1ccc(Cl)s1
InChI Key
FGYBDASKYMSNCX-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H
Names and Synonyms
- 2,5-Dichlorothiophene Systematic Name
- Thiophene, 2,5-dichloro- Synonym
- 2,5-Dichlorothiophene Synonym
- 5-Chloro-2-thienyl chloride Synonym
- NSC 60527 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.03 g/mol | CAS Common Chemistry |
| 153.033 g/mol | RDKit | |
| 153.02 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4473 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1SC(Cl)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FGYBDASKYMSNCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40.5 °C | CAS Common Chemistry |
| Name | 2,5-Dichlorothiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0549 | RDKit |
| Molar Refractivity | 34.339000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.925426424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
