Back to Search
3,4-Dibromobenzenamine
CAS: 615-55-4 | C6H5Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-55-4
Molecular Formula:
C6H5Br2N
Molecular Mass:
250.92 g/mol
Names and Synonyms:
3,4-Dibromobenzenamine
Benzenamine, 3,4-dibromo-
Aniline, 3,4-dibromo-
3,4-Dibromobenzenamine
3,4-Dibromoaniline
Identifiers:
SMILES:
Nc1ccc(Br)c(Br)c1
InChI:
InChI=1S/C6H5Br2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Key Properties
Melting Point
221 °C
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 | |
| Canonical SMILES | BrC1=CC=C(N)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QFTJOYLPELHHCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 3,4-Dibromobenzenamine | 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 | 2.793800000000001 | RDKit |
| Molar Refractivity | 46.254400000000004 | RDKit |
