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Molecule
9-(4-Bromophenyl)Phenanthrene
CAS: 853945-49-0 · C20H13Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 853945-49-0
- Molecular Formula
- C20H13Br
- Molecular Mass
- 333.23 g/mol
Identifiers
CAS Registry Number
853945-49-0
SMILES
Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChI Key
JZAFCDUOMYNXTO-UHFFFAOYSA-N
InChI
InChI=1S/C20H13Br/c21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-13H
Names and Synonyms
- 9-(4-Bromophenyl)Phenanthrene Systematic Name
- Phenanthrene, 9-(4-bromophenyl)- Synonym
- 9-(4-Bromophenyl)phenanthrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.23 g/mol | CAS Common Chemistry |
| 333.228 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC(=CC1)C2=CC=3C=CC=CC3C=4C=CC=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H13Br/c21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-13H | CAS Common Chemistry |
| InChI Key | InChIKey=JZAFCDUOMYNXTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-(4-Bromophenyl)phenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.422500000000004 | RDKit |
| 6.4225 | RDKit | |
| Molar Refractivity | 94.59000000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 332.02006251600005 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 |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 333.23 g/mol. Edit any field — others recompute live.
