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Molecule
2-Iodothiophene
CAS: 3437-95-4 · C4H3IS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3437-95-4
- Molecular Formula
- C4H3IS
- Molecular Mass
- 210.04 g/mol
Identifiers
CAS Registry Number
3437-95-4
SMILES
Ic1cccs1
InChI Key
ROIMNSWDOJCBFR-UHFFFAOYSA-N
InChI
InChI=1S/C4H3IS/c5-4-2-1-3-6-4/h1-3H
Names and Synonyms
- 2-Iodothiophene Synonym
- Thiophene, 2-iodo- Synonym
- 2-Iodothiophene Synonym
- 2-Thienyl iodide Synonym
- α-Iodothiophene Synonym
- NSC 1082 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.04 g/mol | CAS Common Chemistry |
| 210.03900000000002 g/mol | RDKit | |
| 210.039 g/mol | RDKit | |
| Boiling Point | 181 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3IS/c5-4-2-1-3-6-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ROIMNSWDOJCBFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | 2-Iodothiophene | 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 | 2.3527000000000005 | RDKit |
| 2.3527 | RDKit | |
| Molar Refractivity | 37.03600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.900019096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.04 g/mol. Edit any field — others recompute live.
