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2-Bromofluorene
CAS: 1133-80-8 | C13H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1133-80-8
Molecular Formula:
C13H9Br
Molecular Mass:
245.12 g/mol
Names and Synonyms:
2-Bromofluorene
9H-Fluorene, 2-bromo-
Fluorene, 2-bromo-
2-Bromo-9H-fluorene
2-Bromofluorene
NSC 1463
Identifiers:
SMILES:
Brc1ccc2c(c1)Cc1ccccc1-2
InChI:
InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Melting Point
113.5 °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 | 245.12 g/mol | CAS Common Chemistry |
| 245.11899999999997 g/mol | RDKit | |
| 243.988762388 g/mol | RDKit | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C2C=3C=CC=CC3CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FXSCJZNMWILAJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.5 °C | CAS Common Chemistry |
| Name | 2-Bromofluorene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.020300000000002 | RDKit |
| Molar Refractivity | 62.38400000000003 | RDKit |
