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Pentabromotoluene
CAS: 87-83-2 | C7H3Br5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-83-2
Molecular Formula:
C7H3Br5
Molecular Mass:
486.62 g/mol
Names and Synonyms:
Pentabromotoluene
Benzene, 1,2,3,4,5-pentabromo-6-methyl-
Toluene, 2,3,4,5,6-pentabromo-
Benzene, pentabromomethyl-
1,2,3,4,5-Pentabromo-6-methylbenzene
Flammex 5BT
Pentabromotoluene
2,3,4,5,6-Pentabromotoluene
Pentabromomethylbenzene
2,3,4,5,6-Pentabromomethylbenzene
PBT (flame retardant)
PBT
Identifiers:
SMILES:
Cc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI:
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
Key Properties
Melting Point
288 °C
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 | 486.62 g/mol | CAS Common Chemistry |
| 486.62100000000004 g/mol | RDKit | |
| 481.61516059600007 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(Br)C(=C(Br)C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZHJEQVYCBTHJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288 °C | CAS Common Chemistry |
| Name | Pentabromotoluene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 5.807520000000001 | RDKit |
| Molar Refractivity | 69.679 | RDKit |
