Back to Search
3-Chlorothiophene
CAS: 17249-80-8 | C4H3ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17249-80-8
Molecular Formula:
C4H3ClS
Molecular Weight:
118.58799999999998 g/mol
Names and Synonyms:
3-Chlorothiophene
Thiophene, 3-chloro-
3-Chlorothiophene
Identifiers:
SMILES:
Clc1ccsc1
InChI:
InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.58799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.964398776 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4015000000000004 | RDKit |
| molecular_mass | 118.59 g/mol | Legacy Database |
| cas-boiling-point | 136-137 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CSC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=QUBJDMPBDURTJT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -62 °C None | Legacy Database |
| cas-name | 3-Chlorothiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.328999999999997 | RDKit |
