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Molecule
2-Iodobenzonitrile
CAS: 4387-36-4 · C7H4IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4387-36-4
- Molecular Formula
- C7H4IN
- Molecular Mass
- 229.02 g/mol
Identifiers
CAS Registry Number
4387-36-4
SMILES
N#Cc1ccccc1I
InChI Key
JDDAFHUEOVUDFJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H
Names and Synonyms
- 2-Iodobenzonitrile Synonym
- Benzonitrile, 2-iodo- Synonym
- Benzonitrile, o-iodo- Synonym
- 2-Iodobenzonitrile Synonym
- o-Iodobenzonitrile Synonym
- 2-Iodophenyl cyanide Synonym
- o-Cyanophenyl iodide Synonym
- 2-Cyanophenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.02 g/mol | CAS Common Chemistry |
| 229.01999999999998 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JDDAFHUEOVUDFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 2-Iodobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.1628800000000004 | RDKit |
| 2.1629 | RDKit | |
| Molar Refractivity | 43.87400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.938847128 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.
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MW = 229.02 g/mol. Edit any field — others recompute live.
