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Molecule
2-Bromo-1-Fluoro-4-Methylbenzene
CAS: 452-62-0 · C7H6BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-62-0
- Molecular Formula
- C7H6BrF
- Molecular Mass
- 189.03 g/mol
Identifiers
CAS Registry Number
452-62-0
SMILES
Cc1ccc(F)c(Br)c1
InChI Key
QLRKALMVPCQTMU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrF/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
Names and Synonyms
- 2-Bromo-1-Fluoro-4-Methylbenzene Systematic Name
- Benzene, 2-bromo-1-fluoro-4-methyl- Synonym
- Toluene, 3-bromo-4-fluoro- Synonym
- 2-Bromo-1-fluoro-4-methylbenzene Synonym
- 3-Bromo-4-fluorotoluene Synonym
- 2-Fluoro-5-methyl-1-bromobenzene Synonym
- 2-Fluoro-5-methylbromobenzene Synonym
- NSC 88313 Synonym
- 1-Bromo-2-fluoro-5-methylbenzene Synonym
- 5-Methyl-2-fluorobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.03 g/mol | CAS Common Chemistry |
| 189.02700000000002 g/mol | RDKit | |
| 189.027 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrF/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLRKALMVPCQTMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-fluoro-4-methylbenzene | 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 | 2.8966200000000013 | RDKit |
| 2.8966 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 38.83700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.963690512 g/mol | RDKit |
| Boiling Point | 174-177 °C @ 757 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 189.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrF.
