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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
Names and Synonyms:
9-Bromophenanthrene
Phenanthrene, 9-bromo-
9-Bromophenanthrene
9-Phenanthryl bromide
NSC 400708
Identifiers:
SMILES:
Brc1cc2ccccc2c2ccccc12
InChI:
InChI=1S/C14H9Br/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H
Key Properties
Boiling Point
190 °C @ Press: 1.2 Torr
CAS Common Chemistry
Melting Point
64.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 257.13 g/mol | CAS Common Chemistry |
| 257.13000000000005 g/mol | RDKit | |
| 255.988762388 g/mol | RDKit | |
| Boiling Point | 190 °C @ Press: 1.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 69.15400000000004 | RDKit |
