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3,3-Diphenylpropyl Bromide
CAS: 20017-68-9 | C15H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20017-68-9
Molecular Formula:
C15H15Br
Molecular Mass:
275.19 g/mol
Names and Synonyms:
3,3-Diphenylpropyl Bromide
Benzene, 1,1′-(3-bromopropylidene)bis-
Propane, 3-bromo-1,1-diphenyl-
1,1′-(3-Bromopropylidene)bis[benzene]
3,3-Diphenylpropyl bromide
1-Bromo-3,3-diphenylpropane
3-Bromo-1,1-diphenylpropane
3,3-Diphenyl-1-bromopropane
NSC 72996
(3-Bromo-1-phenylpropyl)benzene
(3-Bromopropane-1,1-diyl)dibenzene
Identifiers:
SMILES:
BrCCC(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
145 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
43 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.19 g/mol | CAS Common Chemistry |
| 275.189 g/mol | RDKit | |
| 274.03571258000005 g/mol | RDKit | |
| Boiling Point | 145 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 73.13800000000005 | RDKit |
