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Molecule
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 Mass
- 118.59 g/mol
Identifiers
CAS Registry Number
17249-80-8
SMILES
Clc1ccsc1
InChI Key
QUBJDMPBDURTJT-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H
Names and Synonyms
- 3-Chlorothiophene Synonym
- Thiophene, 3-chloro- Synonym
- 3-Chlorothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.59 g/mol | CAS Common Chemistry |
| 118.58799999999998 g/mol | RDKit | |
| 118.588 g/mol | RDKit | |
| Boiling Point | 136-137 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QUBJDMPBDURTJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62 °C | CAS Common Chemistry |
| Name | 3-Chlorothiophene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.4015000000000004 | RDKit |
| 2.4015 | RDKit | |
| Molar Refractivity | 29.328999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.964398776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 118.59 g/mol. Edit any field — others recompute live.
