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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
Names and Synonyms:
1-Bromo-2,3-Difluorobenzene
Benzene, 1-bromo-2,3-difluoro-
1-Bromo-2,3-difluorobenzene
2,3-Difluorobromobenzene
2,3-Difluoro-1-bromobenzene
Identifiers:
SMILES:
Fc1cccc(Br)c1F
InChI:
InChI=1S/C6H3BrF2/c7-4-2-1-3-5(8)6(4)9/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.99 g/mol | CAS Common Chemistry |
| 192.98999999999998 g/mol | RDKit | |
| 191.938618636 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 |
| Molar Refractivity | 34.058 | RDKit |
