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Molecule
4-Iodobenzylamine
CAS: 39959-59-6 · C7H8IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39959-59-6
- Molecular Formula
- C7H8IN
- Molecular Mass
- 233.05 g/mol
Identifiers
CAS Registry Number
39959-59-6
SMILES
NCc1ccc(I)cc1
InChI Key
KCGZGJOBKAXVSU-UHFFFAOYSA-N
InChI
InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
Names and Synonyms
- 4-Iodobenzylamine Synonym
- Benzenemethanamine, 4-iodo- Synonym
- Benzylamine, p-iodo- Synonym
- 4-Iodobenzenemethanamine Synonym
- 4-Iodobenzylamine Synonym
- (4-Iodophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.05 g/mol | CAS Common Chemistry |
| 233.052 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KCGZGJOBKAXVSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 4-Iodobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.7499 | RDKit |
| Molar Refractivity | 47.05040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 232.970147256 g/mol | RDKit |
| Boiling Point | 113-115 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 233.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8IN.
