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Molecule
2,6-Dibromo-4-Methylaniline
CAS: 6968-24-7 · C7H7Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6968-24-7
- Molecular Formula
- C7H7Br2N
- Molecular Mass
- 264.95 g/mol
Identifiers
CAS Registry Number
6968-24-7
SMILES
Cc1cc(Br)c(N)c(Br)c1
InChI Key
ATDIROHVRVQMRO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
Names and Synonyms
- 2,6-Dibromo-4-Methylaniline Systematic Name
- Benzenamine, 2,6-dibromo-4-methyl- Synonym
- 2,6-Dibromo-4-methylaniline Synonym
- 2,6-Dibromo-p-toluidine Synonym
- 3,5-Dibromo-4-aminotoluene Synonym
- 2,6-Dibromo-4-toluidine Synonym
- 4-Amino-3,5-dibromotoluene Synonym
- NSC 20674 Synonym
- p-Toluidine, 2,6-dibromo- Synonym
- 2,6-Dibromo-4-methylbenzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.95 g/mol | CAS Common Chemistry |
| 264.948 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATDIROHVRVQMRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.102220000000001 | RDKit |
| 3.1022 | RDKit | |
| 2.82 | chempirical lib | |
| Molar Refractivity | 50.991400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 262.894523424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 264.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br2N.
