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Molecule
Trityl Bromide
CAS: 596-43-0 · C19H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 596-43-0
- Molecular Formula
- C19H15Br
- Molecular Mass
- 323.23 g/mol
Identifiers
CAS Registry Number
596-43-0
SMILES
BrC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
NZHXEWZGTQSYJM-UHFFFAOYSA-N
InChI
InChI=1S/C19H15Br/c20-19(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
- Trityl Bromide Synonym
- Benzene, 1,1′,1′′-(bromomethylidyne)tris- Synonym
- Methane, bromotriphenyl- Synonym
- 1,1′,1′′-(Bromomethylidyne)tris[benzene] Synonym
- Triphenylmethyl bromide Synonym
- Trityl bromide Synonym
- Bromotriphenylmethane Synonym
- α-Bromotriphenylmethane Synonym
- Triphenylbromomethane Synonym
- NSC 66464 Synonym
- [Bromo(diphenyl)methyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.23 g/mol | CAS Common Chemistry |
| 323.23300000000006 g/mol | RDKit | |
| 323.233 g/mol | RDKit | |
| Canonical SMILES | BrC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15Br/c20-19(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=NZHXEWZGTQSYJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Trityl bromide | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 5.373400000000004 | RDKit |
| 5.3734 | RDKit | |
| Molar Refractivity | 88.13500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 322.03571258000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 323.23 g/mol. Edit any field — others recompute live.
