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1,3-Dibromo-2,2-Bis(Bromomethyl)Propane
CAS: 3229-00-3 | C5H8Br4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3229-00-3
- Molecular Formula
- C5H8Br4
- Molecular Mass
- 387.74 g/mol
Identifiers
CAS Registry Number
3229-00-3
SMILES
BrCC(CBr)(CBr)CBr
InChI Key
OYSVBCSOQFXYHK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2
Names and Synonyms
- 1,3-Dibromo-2,2-Bis(Bromomethyl)Propane Systematic Name
- Propane, 1,3-dibromo-2,2-bis(bromomethyl)- Synonym
- 1,3-Dibromo-2,2-bis(bromomethyl)propane Synonym
- Pentaerythritol tetrabromide Synonym
- Pentaerythrityl bromide Synonym
- Pentaerythrityl tetrabromide Synonym
- Tetra(bromomethyl)methane Synonym
- 2,2-Bis(bromomethyl)-1,3-dibromopropane Synonym
- Tetrabromoneopentane Synonym
- Tetrakis(bromomethyl)methane Synonym
- Tetrabromopentaerythritol Synonym
- NSC 8998 Synonym
- Pentaerithrityl tetrabromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.74 g/mol | CAS Common Chemistry |
| 387.735 g/mol | RDKit | |
| Boiling Point | 305.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(CBr)(CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OYSVBCSOQFXYHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-2,2-bis(bromomethyl)propane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5524000000000013 | RDKit |
| 3.5524 | RDKit | |
| Molar Refractivity | 57.609000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 383.735948656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
