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1-Bromo-3,4-Difluorobenzene
CAS: 348-61-8 | C6H3BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
348-61-8
Molecular Formula:
C6H3BrF2
Molecular Mass:
192.99 g/mol
Names and Synonyms:
1-Bromo-3,4-Difluorobenzene
Benzene, 4-bromo-1,2-difluoro-
4-Bromo-1,2-difluorobenzene
3,4-Difluorobromobenzene
1-Bromo-3,4-difluorobenzene
NSC 10251
3,4-Difluoro-1-bromobenzene
Identifiers:
SMILES:
Fc1ccc(Br)cc1F
InChI:
InChI=1S/C6H3BrF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
Key Properties
Boiling Point
151.5-152.5 °C
CAS Common Chemistry
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 | |
| Boiling Point | 151.5-152.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2/c7-4-1-2-5(8)6(9)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YMQPKONILWWJQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3,4-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 |
