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3-Thiophenecarbonyl Chloride
CAS: 41507-35-1 | C5H3ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41507-35-1
Molecular Formula:
C5H3ClOS
Molecular Weight:
146.59799999999998 g/mol
Names and Synonyms:
3-Thiophenecarbonyl Chloride
3-Chlorocarbonylthiophene
3-Thiophenecarboxylic acid chloride
3-Thienylcarbonyl chloride
3-Thenoyl chloride
3-Thienoyl chloride
3-Thiophenecarbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccsc1
InChI:
InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.60 g/mol | Legacy Database |
| cas-canonical-smile | O=C(Cl)C1=CSC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=QTWBEVAYYDZLQL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50-52 °C None | Legacy Database |
| cas-name | 3-Thiophenecarbonyl chloride None | Legacy Database |
| LogP | 2.1271000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.59799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.959313396 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.502500000000005 | RDKit |
