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Molecule
1-Bromo-3,5-Difluorobenzene
CAS: 461-96-1 · C6H3BrF2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-96-1
- Molecular Formula
- C6H3BrF2
- Molecular Mass
- 192.99 g/mol
Identifiers
CAS Registry Number
461-96-1
SMILES
Fc1cc(F)cc(Br)c1
InChI Key
JHLKSIOJYMGSMB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H
Names and Synonyms
- 1-Bromo-3,5-Difluorobenzene Systematic Name
- Benzene, 1-bromo-3,5-difluoro- Synonym
- 1-Bromo-3,5-difluorobenzene Synonym
- 3,5-Difluorobromobenzene Synonym
- 3,5-Difluoro-1-bromobenzene Synonym
- 5-Bromo-1,3-difluorobenzene Synonym
- 3,5-Difluorophenyl bromide Synonym
- 1,3-Difluoro-5-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.99 g/mol | CAS Common Chemistry |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.676 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JHLKSIOJYMGSMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3,5-difluorobenzene | 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 | 2.7273000000000005 | RDKit |
| 2.7273 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 34.058 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.938618636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 192.99 g/mol; density = 1.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF2.
