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Tetrabromo-O-Xylene
CAS: 13209-15-9 | C8H6Br4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13209-15-9
Molecular Formula:
C8H6Br4
Molecular Mass:
421.75 g/mol
Names and Synonyms:
Tetrabromo-O-Xylene
Benzene, 1,2-bis(dibromomethyl)-
o-Xylene, α,α,α′,α′-tetrabromo-
1,2-Bis(dibromomethyl)benzene
α,α,α′,α′-Tetrabromo-o-xylene
NSC 38607
Identifiers:
SMILES:
BrC(Br)c1ccccc1C(Br)Br
InChI:
InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H
Key Properties
Melting Point
115-116 °C @ Solvent: Chloroform
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.75 g/mol | CAS Common Chemistry |
| 421.752 g/mol | RDKit | |
| 417.720298592 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabromo-o-xylene | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)C=1C=CC=CC1C(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LNAOKZKISWEZNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | α,α,α′,α′-Tetrabromo-o-xylene | CAS Common Chemistry |
| Tetrabromo-o-xylene | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.263400000000002 | RDKit |
| Molar Refractivity | 67.63200000000002 | RDKit |
