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Molecule
2,4,6-Tribromoaniline
CAS: 147-82-0 · C6H4Br3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147-82-0
- Molecular Formula
- C6H4Br3N
- Molecular Mass
- 329.82 g/mol
Identifiers
CAS Registry Number
147-82-0
SMILES
Nc1c(Br)cc(Br)cc1Br
InChI Key
GVPODVKBTHCGFU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
Names and Synonyms
- 2,4,6-Tribromoaniline Systematic Name
- Benzenamine, 2,4,6-tribromo- Synonym
- Aniline, 2,4,6-tribromo- Synonym
- 2,4,6-Tribromobenzenamine Synonym
- 2,4,6-Tribromoaniline Synonym
- sym-Tribromoaniline Synonym
- NSC 2216 Synonym
- 2,4,6-Tribromo-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.82 g/mol | CAS Common Chemistry |
| 329.817 g/mol | RDKit | |
| Density | 2.35 g/cm³ | CAS Common Chemistry |
| 2.35 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tribromoaniline | CAS Common Chemistry |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C(N)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVPODVKBTHCGFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromoaniline | 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 | 3.5563000000000002 | RDKit |
| 3.5563 | RDKit | |
| Molar Refractivity | 53.9544 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 326.789385428 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 = 329.82 g/mol; density = 2.350 g/mL. Edit any field — others recompute live.
