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2,4-Dibromoaniline
CAS: 615-57-6 | C6H5Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-57-6
Molecular Formula:
C6H5Br2N
Molecular Mass:
250.92 g/mol
Names and Synonyms:
2,4-Dibromoaniline
Benzenamine, 2,4-dibromo-
Aniline, 2,4-dibromo-
2,4-Dibromobenzenamine
2,4-Dibromoaniline
NSC 88324
(2,4-Dibromophenyl)amine
Identifiers:
SMILES:
Nc1ccc(Br)cc1Br
InChI:
InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Melting Point
79.5 °C
CAS Common Chemistry
Density
2.26 g/cm³
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 | 250.92 g/mol | CAS Common Chemistry |
| 250.92100000000002 g/mol | RDKit | |
| 248.87887336 g/mol | RDKit | |
| Density | 2.26 g/cm³ | CAS Common Chemistry |
| 2.260 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DYSRXWYRUJCNFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5 °C | CAS Common Chemistry |
| Name | 2,4-Dibromoaniline | 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 | 2.7938 | RDKit |
| Molar Refractivity | 46.254400000000004 | RDKit |
