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Molecule
4-Bromo-1-Chloro-2-Fluorobenzene
CAS: 60811-18-9 · C6H3BrClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60811-18-9
- Molecular Formula
- C6H3BrClF
- Molecular Mass
- 209.44 g/mol
Identifiers
CAS Registry Number
60811-18-9
SMILES
Fc1cc(Br)ccc1Cl
InChI Key
AGYWDGVTLKNTBS-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClF/c7-4-1-2-5(8)6(9)3-4/h1-3H
Names and Synonyms
- 4-Bromo-1-Chloro-2-Fluorobenzene Systematic Name
- Benzene, 4-bromo-1-chloro-2-fluoro- Synonym
- 4-Bromo-1-chloro-2-fluorobenzene Synonym
- 5-Bromo-2-chlorofluorobenzene Synonym
- 2-Chloro-5-bromofluorobenzene Synonym
- 1-Bromo-4-chloro-3-fluorobenzene Synonym
- 4-Chloro-3-fluoro-1-bromobenzene Synonym
- 1-Bromo-3-fluoro-4-chlorobenzene Synonym
- 3-Fluoro-4-chlorobromobenzene Synonym
- 5-Bromo-2-chloro-1-fluorobenzene 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(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClF/c7-4-1-2-5(8)6(9)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AGYWDGVTLKNTBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-chloro-2-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 | 73 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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.
