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Molecule
1,2-Dibromo-4-Fluorobenzene
CAS: 2369-37-1 · C6H3Br2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2369-37-1
- Molecular Formula
- C6H3Br2F
- Molecular Mass
- 253.90 g/mol
Identifiers
CAS Registry Number
2369-37-1
SMILES
Fc1ccc(Br)c(Br)c1
InChI Key
RNTGKISRXVFIIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Br2F/c7-5-2-1-4(9)3-6(5)8/h1-3H
Names and Synonyms
- 1,2-Dibromo-4-Fluorobenzene Systematic Name
- Benzene, 1,2-dibromo-4-fluoro- Synonym
- 1,2-Dibromo-4-fluorobenzene Synonym
- 3,4-Dibromofluorobenzene Synonym
- 3,4-Dibromo-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.90 g/mol | CAS Common Chemistry |
| 253.896 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(Br)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2F/c7-5-2-1-4(9)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RNTGKISRXVFIIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-Dibromo-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3507000000000007 | RDKit |
| 3.3507 | RDKit | |
| 3.07 | chempirical lib | |
| Molar Refractivity | 41.800000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 251.858552516 g/mol | RDKit |
| Boiling Point | 87 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 253.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Br2F.
