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2,4-Dibromo-1-Fluorobenzene
CAS: 1435-53-6 | C6H3Br2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1435-53-6
Molecular Formula:
C6H3Br2F
Molecular Mass:
253.90 g/mol
Names and Synonyms:
2,4-Dibromo-1-Fluorobenzene
Benzene, 2,4-dibromo-1-fluoro-
2,4-Dibromo-1-fluorobenzene
2,4-Dibromofluorobenzene
1,3-Dibromo-4-fluorobenzene
1-Fluoro-2,4-dibromobenzene
NSC 88308
Identifiers:
SMILES:
Fc1ccc(Br)cc1Br
InChI:
InChI=1S/C6H3Br2F/c7-4-1-2-6(9)5(8)3-4/h1-3H
Key Properties
Boiling Point
103-105 °C @ Press: 32 Torr
CAS Common Chemistry
Melting Point
69 °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 | 253.90 g/mol | CAS Common Chemistry |
| 253.896 g/mol | RDKit | |
| 251.858552516 g/mol | RDKit | |
| Boiling Point | 103-105 °C @ Press: 32 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2F/c7-4-1-2-6(9)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MKHDDTWHDFVYDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 2,4-Dibromo-1-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 |
