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Molecule
3,3-Diphenylpropyl Bromide
CAS: 20017-68-9 · C15H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20017-68-9
- Molecular Formula
- C15H15Br
- Molecular Mass
- 275.19 g/mol
Identifiers
CAS Registry Number
20017-68-9
SMILES
BrCCC(c1ccccc1)c1ccccc1
InChI Key
SLHSRCBFPHCSGL-UHFFFAOYSA-N
InChI
InChI=1S/C15H15Br/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2
Names and Synonyms
- 3,3-Diphenylpropyl Bromide Systematic Name
- Benzene, 1,1′-(3-bromopropylidene)bis- Synonym
- Propane, 3-bromo-1,1-diphenyl- Synonym
- 1,1′-(3-Bromopropylidene)bis[benzene] Synonym
- 3,3-Diphenylpropyl bromide Synonym
- 1-Bromo-3,3-diphenylpropane Synonym
- 3-Bromo-1,1-diphenylpropane Synonym
- 3,3-Diphenyl-1-bromopropane Synonym
- NSC 72996 Synonym
- (3-Bromo-1-phenylpropyl)benzene Synonym
- (3-Bromopropane-1,1-diyl)dibenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.19 g/mol | CAS Common Chemistry |
| 275.189 g/mol | RDKit | |
| Canonical SMILES | BrCCC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15Br/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLHSRCBFPHCSGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,3-Diphenylpropyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.603500000000003 | RDKit |
| 4.6035 | RDKit | |
| 4.22 | chempirical lib | |
| Molar Refractivity | 73.13800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 274.03571258000005 g/mol | RDKit |
| Boiling Point | 145 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 275.19 g/mol. Edit any field — others recompute live.
