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Molecule
Phosphoryl Bromide
CAS: 7789-59-5 · Br3OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7789-59-5
- Molecular Formula
- Br3OP
- Molecular Mass
- 286.69 g/mol
Identifiers
CAS Registry Number
7789-59-5
SMILES
O=P(Br)(Br)Br
InChI Key
UXCDUFKZSUBXGM-UHFFFAOYSA-N
InChI
InChI=1S/Br3OP/c1-5(2,3)4
Names and Synonyms
- Phosphoryl Bromide Common Name
- Phosphoric tribromide Synonym
- Phosphoryl bromide Synonym
- Phosphorus oxybromide Synonym
- Phosphoryl tribromide Synonym
- Tribromophosphorus oxide Synonym
- Phosphorus oxytribromide Synonym
- Phosphonyl tribromide Synonym
- Phosphorus bromide oxide (PBr3O) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.69 g/mol | CAS Common Chemistry |
| 286.685 g/mol | RDKit | |
| Density | 2.82 g/cm³ | CAS Common Chemistry |
| 2.822 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphoryl_bromide | CAS Common Chemistry |
| Boiling Point | 192.0 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/Br3OP/c1-5(2,3)4 | CAS Common Chemistry |
| InChI Key | InChIKey=UXCDUFKZSUBXGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C | CAS Common Chemistry |
| Name | Phosphoric tribromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2792000000000003 | RDKit |
| 3.2792 | RDKit | |
| Molar Refractivity | 34.3875 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.72368755 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 286.69 g/mol; density = 2.820 g/mL. Edit any field — others recompute live.
