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Molecule
Pentaerythritol Tribromide
CAS: 1522-92-5 · C5H9Br3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1522-92-5
- Molecular Formula
- C5H9Br3O
- Molecular Mass
- 324.84 g/mol
Identifiers
CAS Registry Number
1522-92-5
SMILES
OCC(CBr)(CBr)CBr
InChI Key
QEJPOEGPNIVDMK-UHFFFAOYSA-N
InChI
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
Names and Synonyms
- Pentaerythritol Tribromide Synonym
- 1-Propanol, 3-bromo-2,2-bis(bromomethyl)- Synonym
- 3-Bromo-2,2-bis(bromomethyl)-1-propanol Synonym
- Pentaerythritol tribromide Synonym
- 2,2,2-Tris(bromomethyl)ethanol Synonym
- Tribromoneopentyl alcohol Synonym
- 2,2-Bis(bromomethyl)-3-bromo-1-propanol Synonym
- 3-Bromo-2,2-bis(bromomethyl)propanol Synonym
- Pentaerythritol tribromohydrin Synonym
- 3-Bromo-2,2-bis(bromomethyl)propyl alcohol Synonym
- FR 1360 Synonym
- FR 513 Synonym
- NSC 20521 Synonym
- Tribromoneopentanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.84 g/mol | CAS Common Chemistry |
| 324.83799999999997 g/mol | RDKit | |
| 324.838 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 321.82035120800003 g/mol | RDKit |
| Boiling Point | 131 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 324.84 g/mol. Edit any field — others recompute live.
