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Molecule
9-Bromophenanthrene
CAS: 573-17-1 · C14H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 573-17-1
- Molecular Formula
- C14H9Br
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
573-17-1
SMILES
Brc1cc2ccccc2c2ccccc12
InChI Key
RSQXKVWKJVUZDG-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Br/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H
Names and Synonyms
- 9-Bromophenanthrene Synonym
- Phenanthrene, 9-bromo- Synonym
- 9-Bromophenanthrene Synonym
- 9-Phenanthryl bromide Synonym
- NSC 400708 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.13 g/mol | CAS Common Chemistry |
| 257.13000000000005 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Br/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RSQXKVWKJVUZDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 9-Bromophenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.755500000000002 | RDKit |
| 4.7555 | RDKit | |
| Molar Refractivity | 69.15400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.988762388 g/mol | RDKit |
| Boiling Point | 190 °C @ 1.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 257.13 g/mol. Edit any field — others recompute live.
