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Molecule
2-Bromo-4-Chloro-1-Fluorobenzene
CAS: 1996-30-1 · C6H3BrClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1996-30-1
- Molecular Formula
- C6H3BrClF
- Molecular Mass
- 209.44 g/mol
Identifiers
CAS Registry Number
1996-30-1
SMILES
Fc1ccc(Cl)cc1Br
InChI Key
YFFUYGSLQXVHMB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClF/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 2-Bromo-4-Chloro-1-Fluorobenzene Systematic Name
- Benzene, 2-bromo-4-chloro-1-fluoro- Synonym
- 2-Bromo-4-chloro-1-fluorobenzene Synonym
- 4-Chloro-2-bromo-1-fluorobenzene Synonym
- 2-Bromo-4-chlorofluorobenzene Synonym
- 5-Chloro-2-fluorobromobenzene Synonym
- 3-Bromo-1-chloro-4-fluorobenzene Synonym
- 2-Fluoro-5-chlorobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.44 g/mol | CAS Common Chemistry |
| 209.445 g/mol | RDKit | |
| 209.442 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClF/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YFFUYGSLQXVHMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-chloro-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 | 3.241600000000001 | RDKit |
| 3.2416 | RDKit | |
| Molar Refractivity | 39.11000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.909068096 g/mol | RDKit |
| Boiling Point | 90 °C @ 30 Torr | CAS Common Chemistry |
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 = 209.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClF.
