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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
Names and Synonyms:
3-Iodobenzylamine
Benzenemethanamine, 3-iodo-
Benzylamine, m-iodo-
3-Iodobenzenemethanamine
m-Iodobenzylamine
3-Iodobenzylamine
NSC 96895
(3-Iodophenyl)methanamine
Identifiers:
SMILES:
NCc1cccc(I)c1
InChI:
InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
Key Properties
Boiling Point
132 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
248-249 °C @ Solvent: Dimethylformamide
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.05 g/mol | CAS Common Chemistry |
| 233.05199999999996 g/mol | RDKit | |
| 232.970147256 g/mol | RDKit | |
| Boiling Point | 132 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 | RDKit |
