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Molecule
Dibromotriphenylphosphorane
CAS: 1034-39-5 · C18H15Br2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1034-39-5
- Molecular Formula
- C18H15Br2P
- Molecular Mass
- 422.10 g/mol
Identifiers
CAS Registry Number
1034-39-5
SMILES
BrP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
OCXGTPDKNBIOTF-UHFFFAOYSA-N
InChI
InChI=1S/C18H15Br2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Names and Synonyms
- Dibromotriphenylphosphorane Synonym
- Phosphorane, dibromotriphenyl- Synonym
- Dibromotriphenylphosphorane Synonym
- Triphenyldibromophosphorane Synonym
- Triphenylphosphine dibromide Synonym
- NSC 87871 Synonym
- Pph3br2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.10 g/mol | CAS Common Chemistry |
| 422.1000000000001 g/mol | RDKit | |
| 422.1 g/mol | RDKit | |
| Canonical SMILES | BrP(Br)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Br2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=OCXGTPDKNBIOTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibromotriphenylphosphorane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.1360000000000054 | RDKit |
| 5.136 | RDKit | |
| 5.5 | chempirical lib | |
| Molar Refractivity | 103.00200000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 419.92781131000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 422.10 g/mol. Edit any field — others recompute live.
