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Pentaerythritol Tribromide
CAS: 1522-92-5 | C5H9Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1522-92-5
Molecular Formula:
C5H9Br3O
Molecular Mass:
324.84 g/mol
Names and Synonyms:
Pentaerythritol Tribromide
1-Propanol, 3-bromo-2,2-bis(bromomethyl)-
3-Bromo-2,2-bis(bromomethyl)-1-propanol
Pentaerythritol tribromide
2,2,2-Tris(bromomethyl)ethanol
Tribromoneopentyl alcohol
2,2-Bis(bromomethyl)-3-bromo-1-propanol
3-Bromo-2,2-bis(bromomethyl)propanol
Pentaerythritol tribromohydrin
3-Bromo-2,2-bis(bromomethyl)propyl alcohol
FR 1360
FR 513
NSC 20521
Tribromoneopentanol
Identifiers:
SMILES:
OCC(CBr)(CBr)CBr
InChI:
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
Key Properties
Boiling Point
131 °C @ Press: 2.5 Torr
CAS Common Chemistry
Melting Point
90-95 °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 | 324.84 g/mol | CAS Common Chemistry |
| 324.83799999999997 g/mol | RDKit | |
| 321.82035120800003 g/mol | RDKit | |
| Boiling Point | 131 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC(CBr)(CBr)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QEJPOEGPNIVDMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-95 °C | CAS Common Chemistry |
| Name | Pentaerythritol tribromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1498 | RDKit |
| Molar Refractivity | 50.90080000000002 | RDKit |
