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Molecule
3-Iodobenzylamine
CAS: 696-40-2 · C7H8IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 696-40-2
- Molecular Formula
- C7H8IN
- Molecular Mass
- 233.05 g/mol
Identifiers
CAS Registry Number
696-40-2
SMILES
NCc1cccc(I)c1
InChI Key
LQLOGZQVKUNBRX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
Names and Synonyms
- 3-Iodobenzylamine Systematic Name
- Benzenemethanamine, 3-iodo- Synonym
- Benzylamine, m-iodo- Synonym
- 3-Iodobenzenemethanamine Synonym
- m-Iodobenzylamine Synonym
- 3-Iodobenzylamine Synonym
- NSC 96895 Synonym
- (3-Iodophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.05 g/mol | CAS Common Chemistry |
| 233.05199999999996 g/mol | RDKit | |
| 233.052 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQLOGZQVKUNBRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248-249 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 3-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 | 132 °C @ 8 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 = 233.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8IN.
