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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 Weight:
153.033 g/mol
Names and Synonyms:
2,5-Dichlorothiophene
NSC 60527
5-Chloro-2-thienyl chloride
2,5-Dichlorothiophene
Thiophene, 2,5-dichloro-
Identifiers:
SMILES:
Clc1ccc(Cl)s1
InChI:
InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.03 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database | |
| cas-boiling-point | 162 °C | Legacy Database | |
| cas-canonical-smile | ClC=1SC(Cl)=CC1 | Legacy Database | |
| cas-density | 1.4473 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H | Legacy Database | |
| cas-inchi-key | InChIKey=FGYBDASKYMSNCX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -40.5 °C | Legacy Database | |
| cas-name | 2,5-Dichlorothiophene | Legacy Database | |
| LogP | 3.0549 | RDKit | |
| Molecular | Molecular Weight | 153.033 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.925426424 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 34.339000000000006 | RDKit |
