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2,5-Diiodothiophene
CAS: 625-88-7 | C4H2I2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-88-7
Molecular Formula:
C4H2I2S
Molecular Mass:
335.94 g/mol
Names and Synonyms:
2,5-Diiodothiophene
Thiophene, 2,5-diiodo-
2,5-Diiodothiophene
NSC 80411
Identifiers:
SMILES:
Ic1ccc(I)s1
InChI:
InChI=1S/C4H2I2S/c5-3-1-2-4(6)7-3/h1-2H
Key Properties
Boiling Point
67-70 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
41.5 °C
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 | 335.94 g/mol | CAS Common Chemistry |
| 335.935 g/mol | RDKit | |
| 335.796667064 g/mol | RDKit | |
| Boiling Point | 67-70 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | IC=1SC(I)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2I2S/c5-3-1-2-4(6)7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PNYWRAHWEIOAGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 2,5-Diiodothiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.9573 | RDKit |
| Molar Refractivity | 49.75300000000001 | RDKit |
