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4-Bromo-2-Iodoaniline
CAS: 66416-72-6 | C6H5BrIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66416-72-6
Molecular Formula:
C6H5BrIN
Molecular Mass:
297.92 g/mol
Names and Synonyms:
4-Bromo-2-Iodoaniline
Benzenamine, 4-bromo-2-iodo-
4-Bromo-2-iodobenzenamine
4-Bromo-2-iodoaniline
2-Iodo-4-bromoaniline
4-Bromo-2-iodophenylamine
Identifiers:
SMILES:
Nc1ccc(Br)cc1I
InChI:
InChI=1S/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Key Properties
Melting Point
71 °C @ Solvent: Ethanol
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 | 297.92 g/mol | CAS Common Chemistry |
| 297.92100000000005 g/mol | RDKit | |
| 296.86500926 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HHTYEQWCHQEJNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-2-iodoaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.6359000000000004 | RDKit |
| Molar Refractivity | 51.2714 | RDKit |
