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Molecule
1-Bromo-2-Fluorobenzene
CAS: 1072-85-1 · C6H4BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1072-85-1
- Molecular Formula
- C6H4BrF
- Molecular Mass
- 175.00 g/mol
Identifiers
CAS Registry Number
1072-85-1
SMILES
Fc1ccccc1Br
InChI Key
IPWBFGUBXWMIPR-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1-Bromo-2-Fluorobenzene Systematic Name
- Benzene, 1-bromo-2-fluoro- Synonym
- 1-Bromo-2-fluorobenzene Synonym
- o-Fluorobromobenzene Synonym
- 1-Fluoro-2-bromobenzene Synonym
- o-Bromofluorobenzene Synonym
- 2-Bromofluorobenzene Synonym
- 2-Fluorobromobenzene Synonym
- 2-Bromophenyl fluoride Synonym
- NSC 59696 Synonym
- 2-Bromo-1-fluorobenzene Synonym
- 2-Fluorophenyl bromide Synonym
- 2-Fluoro-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.00 g/mol | CAS Common Chemistry |
| 175.0 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6046 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IPWBFGUBXWMIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.5882000000000005 | RDKit |
| 2.5882 | RDKit | |
| Molar Refractivity | 34.1 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.948040448 g/mol | RDKit |
| Boiling Point | 151 °C @ 755 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 175.00 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF.
