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Molecule
2-(Bromomethyl)-4-Fluoro-1-Methylbenzene
CAS: 261951-71-7 · C8H8BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261951-71-7
- Molecular Formula
- C8H8BrF
- Molecular Mass
- 203.05 g/mol
Identifiers
CAS Registry Number
261951-71-7
SMILES
Cc1ccc(F)cc1CBr
InChI Key
DRIYGEORZARQGO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrF/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
Names and Synonyms
- 2-(Bromomethyl)-4-Fluoro-1-Methylbenzene Synonym
- Benzene, 2-(bromomethyl)-4-fluoro-1-methyl- Synonym
- 2-(Bromomethyl)-4-fluoro-1-methylbenzene Synonym
- 5-Fluoro-2-methylbenzyl bromide Synonym
- 2-Methyl-5-fluorobenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.05 g/mol | CAS Common Chemistry |
| 203.054 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(=C1)CBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrF/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRIYGEORZARQGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-4-fluoro-1-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.029020000000002 | RDKit |
| 3.029 | RDKit | |
| 3.1 | chempirical lib | |
| Molar Refractivity | 43.768000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 201.979340576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 203.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrF.
