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Molecule
4-Chloro-1,2-Difluorobenzene
CAS: 696-02-6 · C6H3ClF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 696-02-6
- Molecular Formula
- C6H3ClF2
- Molecular Mass
- 148.54 g/mol
Identifiers
CAS Registry Number
696-02-6
SMILES
Fc1ccc(Cl)cc1F
InChI Key
OPQMRQYYRSTBME-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
Names and Synonyms
- 4-Chloro-1,2-Difluorobenzene Systematic Name
- Benzene, 4-chloro-1,2-difluoro- Synonym
- 4-Chloro-1,2-difluorobenzene Synonym
- 3,4-Difluorochlorobenzene Synonym
- 1-Chloro-3,4-difluorobenzene Synonym
- NSC 10255 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.54 g/mol | CAS Common Chemistry |
| 148.539 g/mol | RDKit | |
| 148.536 g/mol | chempirical lib | |
| Boiling Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Cl)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OPQMRQYYRSTBME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1,2-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 | 2.6182000000000007 | RDKit |
| 2.6182 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 31.368 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.989134216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 148.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClF2.
