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Molecule
2,5-Dibromoaniline
CAS: 3638-73-1 · C6H5Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3638-73-1
- Molecular Formula
- C6H5Br2N
- Molecular Mass
- 250.92 g/mol
Identifiers
CAS Registry Number
3638-73-1
SMILES
Nc1cc(Br)ccc1Br
InChI Key
WRTAZRGRFBCKBU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
Names and Synonyms
- 2,5-Dibromoaniline Systematic Name
- Benzenamine, 2,5-dibromo- Synonym
- Aniline, 2,5-dibromo- Synonym
- 2,5-Dibromobenzenamine Synonym
- 2,5-Dibromoaniline Synonym
- NSC 88348 Synonym
- 2,5-Dibromophenylamine 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 | |
| Density | 1.78 g/cm³ | CAS Common Chemistry |
| 1.78 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(Br)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WRTAZRGRFBCKBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5-55 °C | CAS Common Chemistry |
| Name | 2,5-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.87887336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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 = 250.92 g/mol; density = 1.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Br2N.
