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Molecule
3,4-Dibromobenzenamine
CAS: 615-55-4 · C6H5Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-55-4
- Molecular Formula
- C6H5Br2N
- Molecular Mass
- 250.92 g/mol
Identifiers
CAS Registry Number
615-55-4
SMILES
Nc1ccc(Br)c(Br)c1
InChI Key
QFTJOYLPELHHCO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Names and Synonyms
- 3,4-Dibromobenzenamine Systematic Name
- Benzenamine, 3,4-dibromo- Synonym
- Aniline, 3,4-dibromo- Synonym
- 3,4-Dibromobenzenamine Synonym
- 3,4-Dibromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.92 g/mol | CAS Common Chemistry |
| 250.92100000000002 g/mol | RDKit | |
| 250.921 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 |
| 2.7938 | RDKit | |
| Molar Refractivity | 46.254400000000004 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 248.87887336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Br2N.
