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Molecule
2-(Bromomethyl)-4-Chloro-1,3-Difluorobenzene
CAS: 261762-47-4 · C7H4BrClF2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261762-47-4
- Molecular Formula
- C7H4BrClF2
- Molecular Mass
- 241.46 g/mol
Identifiers
CAS Registry Number
261762-47-4
SMILES
Fc1ccc(Cl)c(F)c1CBr
InChI Key
SNOJSRMVFAKBEG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClF2/c8-3-4-6(10)2-1-5(9)7(4)11/h1-2H,3H2
Names and Synonyms
- 2-(Bromomethyl)-4-Chloro-1,3-Difluorobenzene Synonym
- Benzene, 2-(bromomethyl)-4-chloro-1,3-difluoro- Synonym
- 2-(Bromomethyl)-4-chloro-1,3-difluorobenzene Synonym
- 3-Chloro-2,6-difluorobenzyl bromide Synonym
- 2-Bromomethyl-4-chloro-1,3-difluorobenzene Synonym
- 2,6-Difluoro-3-chlorobenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.46 g/mol | CAS Common Chemistry |
| 241.462 g/mol | RDKit | |
| 241.459 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(F)=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClF2/c8-3-4-6(10)2-1-5(9)7(4)11/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNOJSRMVFAKBEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-4-chloro-1,3-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5131000000000006 | RDKit |
| 3.5131 | RDKit | |
| 3.56 | chempirical lib | |
| Molar Refractivity | 43.99900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 239.915296348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 241.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClF2.
