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Molecule
3-Iodoacetophenone
CAS: 14452-30-3 · C8H7IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14452-30-3
- Molecular Formula
- C8H7IO
- Molecular Mass
- 246.05 g/mol
Identifiers
CAS Registry Number
14452-30-3
SMILES
CC(=O)c1cccc(I)c1
InChI Key
IWLHOUBDKCKJJQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Names and Synonyms
- 3-Iodoacetophenone Synonym
- Ethanone, 1-(3-iodophenyl)- Synonym
- Acetophenone, 3′-iodo- Synonym
- 1-(3-Iodophenyl)ethanone Synonym
- m-Iodoacetophenone Synonym
- 3-Iodoacetophenone Synonym
- 3′-Iodoacetophenone Synonym
- 3-Acetyl-1-iodobenzene Synonym
- 1-(3-Iodophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.05 g/mol | CAS Common Chemistry |
| 246.04699999999997 g/mol | RDKit | |
| 246.047 g/mol | RDKit | |
| 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 |
| 2.4938 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 49.16350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 245.954162844 g/mol | RDKit |
| Boiling Point | 117 °C @ 4 Torr | CAS Common Chemistry |
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 = 246.05 g/mol. Edit any field — others recompute live.
