Back to Search
1,2-Dibromo-4-Fluorobenzene
CAS: 2369-37-1 | C6H3Br2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2369-37-1
Molecular Formula:
C6H3Br2F
Molecular Mass:
253.90 g/mol
Names and Synonyms:
1,2-Dibromo-4-Fluorobenzene
Benzene, 1,2-dibromo-4-fluoro-
1,2-Dibromo-4-fluorobenzene
3,4-Dibromofluorobenzene
3,4-Dibromo-1-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(Br)c(Br)c1
InChI:
InChI=1S/C6H3Br2F/c7-5-2-1-4(9)3-6(5)8/h1-3H
Key Properties
Boiling Point
87 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
69 °C @ Solvent: Ethanol
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 | 253.90 g/mol | CAS Common Chemistry |
| 253.896 g/mol | RDKit | |
| 251.858552516 g/mol | RDKit | |
| Boiling Point | 87 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 41.800000000000004 | RDKit |
