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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
Names and Synonyms:
1,3-Dibromo-2,2-Bis(Bromomethyl)Propane
Propane, 1,3-dibromo-2,2-bis(bromomethyl)-
1,3-Dibromo-2,2-bis(bromomethyl)propane
Pentaerythritol tetrabromide
Pentaerythrityl bromide
Pentaerythrityl tetrabromide
Tetra(bromomethyl)methane
2,2-Bis(bromomethyl)-1,3-dibromopropane
Tetrabromoneopentane
Tetrakis(bromomethyl)methane
Tetrabromopentaerythritol
NSC 8998
Pentaerithrityl tetrabromide
Identifiers:
SMILES:
BrCC(CBr)(CBr)CBr
InChI:
InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2
Key Properties
Boiling Point
305.5 °C
CAS Common Chemistry
Melting Point
163 °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 | 387.74 g/mol | CAS Common Chemistry |
| 387.735 g/mol | RDKit | |
| 383.735948656 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 |
| Molar Refractivity | 57.609000000000016 | RDKit |
