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2-Chloro-5-(Chloromethyl)Thiophene
CAS: 23784-96-5 | C5H4Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23784-96-5
Molecular Formula:
C5H4Cl2S
Molecular Mass:
167.06 g/mol
Names and Synonyms:
2-Chloro-5-(Chloromethyl)Thiophene
Thiophene, 2-chloro-5-(chloromethyl)-
2-Chloro-5-(chloromethyl)thiophene
5-Chloro-2-(chloromethyl)thiophene
2-(Chloromethyl)-5-chlorothiophene
Identifiers:
SMILES:
ClCc1ccc(Cl)s1
InChI:
InChI=1S/C5H4Cl2S/c6-3-4-1-2-5(7)8-4/h1-2H,3H2
Key Properties
Boiling Point
67-68 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.39 g/cm³
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 | 167.06 g/mol | CAS Common Chemistry |
| 165.941076488 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.385 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 67-68 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1SC(=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2S/c6-3-4-1-2-5(7)8-4/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MQTKXCOGYOYAMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-(chloromethyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1403000000000008 | RDKit |
| Molar Refractivity | 38.88600000000001 | RDKit |
