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Molecule
1-Bromo-2,5-Difluorobenzene
CAS: 399-94-0 · C6H3BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 399-94-0
- Molecular Formula
- C6H3BrF2
- Molecular Mass
- 192.99 g/mol
Identifiers
CAS Registry Number
399-94-0
SMILES
Fc1ccc(F)c(Br)c1
InChI Key
XCRCSPKQEDMVBO-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 1-Bromo-2,5-Difluorobenzene Synonym
- Benzene, 2-bromo-1,4-difluoro- Synonym
- 2-Bromo-1,4-difluorobenzene Synonym
- 1-Bromo-2,5-difluorobenzene Synonym
- 2,5-Difluoro-1-bromobenzene Synonym
- 2,5-Difluorobromobenzene Synonym
- NSC 10250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.99 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XCRCSPKQEDMVBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.5 °C (approx) | CAS Common Chemistry |
| Name | 1-Bromo-2,5-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 |
| Boiling Point | 58-58.5 °C @ 20 Torr | CAS Common Chemistry |
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
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 = 192.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF2.
