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Molecule
1,3,5-Tribromobenzene
CAS: 626-39-1 · C6H3Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-39-1
- Molecular Formula
- C6H3Br3
- Molecular Mass
- 314.80 g/mol
Identifiers
CAS Registry Number
626-39-1
SMILES
Brc1cc(Br)cc(Br)c1
InChI Key
YWDUZLFWHVQCHY-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Names and Synonyms
- 1,3,5-Tribromobenzene Synonym
- Benzene, 1,3,5-tribromo- Synonym
- 1,3,5-Tribromobenzene Synonym
- NSC 62439 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.80 g/mol | CAS Common Chemistry |
| 314.802 g/mol | RDKit | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YWDUZLFWHVQCHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.8 °C | CAS Common Chemistry |
| Name | 1,3,5-Tribromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.974100000000001 | RDKit |
| 3.9741 | RDKit | |
| Molar Refractivity | 49.54200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 311.778486396 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
100
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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 = 314.80 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Br3.
