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Molecule
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
Identifiers
CAS Registry Number
3718-88-5
SMILES
Cl.NCc1cccc(I)c1
InChI Key
PYFDZOCGFHIRST-UHFFFAOYSA-N
InChI
InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
Names and Synonyms
- Benzenemethanamine, 3-Iodo-, Hydrochloride (1:1) Synonym
- Benzenemethanamine, 3-iodo-, hydrochloride (1:1) Synonym
- Benzylamine, m-iodo-, hydrochloride Synonym
- Benzenemethanamine, 3-iodo-, hydrochloride Synonym
- m-Iodobenzylamine hydrochloride Synonym
- 3-Iodobenzylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.51 g/mol | CAS Common Chemistry |
| 269.513 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 |
| 2.1717 | RDKit | |
| Molar Refractivity | 54.298400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 268.946824968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 269.51 g/mol. Edit any field — others recompute live.
