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Molecule
2-Bromo-1-Chloro-4-Fluorobenzene
CAS: 201849-15-2 · C6H3BrClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201849-15-2
- Molecular Formula
- C6H3BrClF
- Molecular Mass
- 209.44 g/mol
Identifiers
CAS Registry Number
201849-15-2
SMILES
Fc1ccc(Cl)c(Br)c1
InChI Key
FOCCSIJMXBTKHD-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClF/c7-5-3-4(9)1-2-6(5)8/h1-3H
Names and Synonyms
- 2-Bromo-1-Chloro-4-Fluorobenzene Systematic Name
- Benzene, 2-bromo-1-chloro-4-fluoro- Synonym
- 2-Bromo-1-chloro-4-fluorobenzene Synonym
- 2-Chloro-5-fluorobromobenzene Synonym
- 3-Bromo-4-chloro-1-fluorobenzene Synonym
- 1-Bromo-2-chloro-5-fluorobenzene Synonym
- 2-Chloro-5-fluoro-1-bromobenzene Synonym
- (2-Chloro-5-fluorophenyl)bromide 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(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClF/c7-5-3-4(9)1-2-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FOCCSIJMXBTKHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-chloro-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 | 3.241600000000001 | 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 |
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.
