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Benzenemethanamine, 3-Iodo-, Hydrochloride (1:1)
CAS: 3718-88-5 | C7H9ClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3718-88-5
Molecular Formula:
C7H9ClIN
Molecular Mass:
269.51 g/mol
Names and Synonyms:
Benzenemethanamine, 3-Iodo-, Hydrochloride (1:1)
Benzenemethanamine, 3-iodo-, hydrochloride (1:1)
Benzylamine, m-iodo-, hydrochloride
Benzenemethanamine, 3-iodo-, hydrochloride
m-Iodobenzylamine hydrochloride
3-Iodobenzylamine hydrochloride
Identifiers:
SMILES:
Cl.NCc1cccc(I)c1
InChI:
InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
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 | 269.51 g/mol | CAS Common Chemistry |
| 269.513 g/mol | RDKit | |
| 268.946824968 g/mol | RDKit | |
| Canonical SMILES | Cl.IC1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PYFDZOCGFHIRST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanamine, 3-iodo-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1717000000000004 | RDKit |
| Molar Refractivity | 54.298400000000015 | RDKit |
