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3-Iodothiophene
CAS: 10486-61-0 | C4H3IS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10486-61-0
Molecular Formula:
C4H3IS
Molecular Mass:
210.04 g/mol
Names and Synonyms:
3-Iodothiophene
Thiophene, 3-iodo-
3-Iodothiophene
3-Thienyl iodide
Identifiers:
SMILES:
Ic1ccsc1
InChI:
InChI=1S/C4H3IS/c5-4-1-2-6-3-4/h1-3H
Key Properties
Boiling Point
77 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
-13.4 °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 | 210.04 g/mol | CAS Common Chemistry |
| 210.03900000000002 g/mol | RDKit | |
| 209.900019096 g/mol | RDKit | |
| Boiling Point | 77 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3IS/c5-4-1-2-6-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WGKRMQIQXMJVFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13.4 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 37.03600000000001 | RDKit |
