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Molecule
4-Iodobenzonitrile
CAS: 3058-39-7 · C7H4IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3058-39-7
- Molecular Formula
- C7H4IN
- Molecular Mass
- 229.02 g/mol
Identifiers
CAS Registry Number
3058-39-7
SMILES
N#Cc1ccc(I)cc1
InChI Key
XOKDXPVXJWTSRM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Names and Synonyms
- 4-Iodobenzonitrile Synonym
- Benzonitrile, 4-iodo- Synonym
- Benzonitrile, p-iodo- Synonym
- 4-Iodobenzonitrile Synonym
- p-Cyanoiodobenzene Synonym
- p-Iodobenzonitrile Synonym
- p-Cyanophenyl iodide Synonym
- 1-Cyano-4-iodobenzene Synonym
- 4-Cyanoiodobenzene Synonym
- 4-Iodocyanobenzene Synonym
- 4-Cyanophenyl iodide Synonym
- NSC 87894 Synonym
- 4-Cyano-1-iodobenzene Synonym
- 1-Iodo-4-cyanobenzene 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#CC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XOKDXPVXJWTSRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 4-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.
External Resources
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MW = 229.02 g/mol. Edit any field — others recompute live.
