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1,3-Dichloro-2,5-Difluorobenzene
CAS: 2367-80-8 | C6H2Cl2F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2367-80-8
Molecular Formula:
C6H2Cl2F2
Molecular Mass:
182.98 g/mol
Names and Synonyms:
1,3-Dichloro-2,5-Difluorobenzene
Benzene, 1,3-dichloro-2,5-difluoro-
1,3-Dichloro-2,5-difluorobenzene
2,6-Dichloro-1,4-difluorobenzene
Identifiers:
SMILES:
Fc1cc(Cl)c(F)c(Cl)c1
InChI:
InChI=1S/C6H2Cl2F2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
Key Properties
Boiling Point
65-66 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
-10-3.5 °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 | 182.98 g/mol | CAS Common Chemistry |
| 182.984 g/mol | RDKit | |
| 181.950161864 g/mol | RDKit | |
| Boiling Point | 65-66 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(Cl)C(F)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2F2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XPBKEVCFKWTLHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10-3.5 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2,5-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.2716000000000003 | RDKit |
| Molar Refractivity | 36.37800000000001 | RDKit |
