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Molecule
1,3-Dichloro-2,4-Difluorobenzene
CAS: 36556-37-3 · C6H2Cl2F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36556-37-3
- Molecular Formula
- C6H2Cl2F2
- Molecular Mass
- 182.98 g/mol
Identifiers
CAS Registry Number
36556-37-3
SMILES
Fc1ccc(Cl)c(F)c1Cl
InChI Key
XPHNTJXRSWNSNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2F2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H
Names and Synonyms
- 1,3-Dichloro-2,4-Difluorobenzene Systematic Name
- Benzene, 1,3-dichloro-2,4-difluoro- Synonym
- 1,3-Dichloro-2,4-difluorobenzene Synonym
- 2,4-Dichloro-1,3-difluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.98 g/mol | CAS Common Chemistry |
| 182.984 g/mol | RDKit | |
| 182.978 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(F)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2F2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XPHNTJXRSWNSNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-2,4-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 |
| 3.2716 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 36.37800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.950161864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl2F2.
