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Molecule
1,2,4,5-Tetrabromobenzene
CAS: 636-28-2 · C6H2Br4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-28-2
- Molecular Formula
- C6H2Br4
- Molecular Mass
- 393.70 g/mol
Identifiers
CAS Registry Number
636-28-2
SMILES
Brc1cc(Br)c(Br)cc1Br
InChI Key
QCKHVNQHBOGZER-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
Names and Synonyms
- 1,2,4,5-Tetrabromobenzene Systematic Name
- Benzene, 1,2,4,5-tetrabromo- Synonym
- 1,2,4,5-Tetrabromobenzene Synonym
- 2,3,5,6-Tetrabromobenzene Synonym
- NSC 27002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.70 g/mol | CAS Common Chemistry |
| 393.69800000000004 g/mol | RDKit | |
| 393.698 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4,5-Tetrabromobenzene | CAS Common Chemistry |
| Boiling Point | 3.1 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C(Br)=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QCKHVNQHBOGZER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 1,2,4,5-Tetrabromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.7366 | RDKit |
| 4.3 | chempirical lib | |
| Molar Refractivity | 57.242000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 389.688998464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 393.70 g/mol. Edit any field — others recompute live.
