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3-Iodoacetophenone
CAS: 14452-30-3 | C8H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14452-30-3
Molecular Formula:
C8H7IO
Molecular Mass:
246.05 g/mol
Names and Synonyms:
3-Iodoacetophenone
Ethanone, 1-(3-iodophenyl)-
Acetophenone, 3′-iodo-
1-(3-Iodophenyl)ethanone
m-Iodoacetophenone
3-Iodoacetophenone
3′-Iodoacetophenone
3-Acetyl-1-iodobenzene
1-(3-Iodophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(I)c1
InChI:
InChI=1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Key Properties
Boiling Point
117 °C @ Press: 4 Torr
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 | 246.05 g/mol | CAS Common Chemistry |
| 246.04699999999997 g/mol | RDKit | |
| 245.954162844 g/mol | RDKit | |
| Boiling Point | 117 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(I)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWLHOUBDKCKJJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Iodoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.493800000000001 | RDKit |
| Molar Refractivity | 49.16350000000002 | RDKit |
