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Molecule
1-Bromo-2,3-Difluorobenzene
CAS: 38573-88-5 · C6H3BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38573-88-5
- Molecular Formula
- C6H3BrF2
- Molecular Mass
- 192.99 g/mol
Identifiers
CAS Registry Number
38573-88-5
SMILES
Fc1cccc(Br)c1F
InChI Key
RKWWASUTWAFKHA-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF2/c7-4-2-1-3-5(8)6(4)9/h1-3H
Names and Synonyms
- 1-Bromo-2,3-Difluorobenzene Synonym
- Benzene, 1-bromo-2,3-difluoro- Synonym
- 1-Bromo-2,3-difluorobenzene Synonym
- 2,3-Difluorobromobenzene Synonym
- 2,3-Difluoro-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.99 g/mol | CAS Common Chemistry |
| 192.98999999999998 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Br)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2/c7-4-2-1-3-5(8)6(4)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RKWWASUTWAFKHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,3-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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 192.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF2.
