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Molecule
Pentabromotoluene
CAS: 87-83-2 · C7H3Br5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-83-2
- Molecular Formula
- C7H3Br5
- Molecular Mass
- 486.62 g/mol
Identifiers
CAS Registry Number
87-83-2
SMILES
Cc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI Key
OZHJEQVYCBTHJT-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
Names and Synonyms
- Pentabromotoluene Common Name
- Benzene, 1,2,3,4,5-pentabromo-6-methyl- Synonym
- Toluene, 2,3,4,5,6-pentabromo- Synonym
- Benzene, pentabromomethyl- Synonym
- 1,2,3,4,5-Pentabromo-6-methylbenzene Synonym
- Flammex 5BT Synonym
- Pentabromotoluene Synonym
- 2,3,4,5,6-Pentabromotoluene Synonym
- Pentabromomethylbenzene Synonym
- 2,3,4,5,6-Pentabromomethylbenzene Synonym
- PBT (flame retardant) Synonym
- PBT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.62 g/mol | CAS Common Chemistry |
| 486.62100000000004 g/mol | RDKit | |
| 486.621 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 |
| 5.8075 | RDKit | |
| 5.45 | chempirical lib | |
| Molar Refractivity | 69.679 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 481.61516059600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 486.62 g/mol. Edit any field — others recompute live.
