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Molecule
2-Bromofluorene
CAS: 1133-80-8 · C13H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1133-80-8
- Molecular Formula
- C13H9Br
- Molecular Mass
- 245.12 g/mol
Identifiers
CAS Registry Number
1133-80-8
SMILES
Brc1ccc2c(c1)Cc1ccccc1-2
InChI Key
FXSCJZNMWILAJO-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Bromofluorene Systematic Name
- 9H-Fluorene, 2-bromo- Synonym
- Fluorene, 2-bromo- Synonym
- 2-Bromo-9H-fluorene Synonym
- 2-Bromofluorene Synonym
- NSC 1463 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.12 g/mol | CAS Common Chemistry |
| 245.11899999999997 g/mol | RDKit | |
| 245.119 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 |
| 4.0203 | RDKit | |
| Molar Refractivity | 62.38400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 243.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 245.12 g/mol. Edit any field — others recompute live.
