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Molecule
1,2-Dichloro-3-Fluorobenzene
CAS: 36556-50-0 · C6H3Cl2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36556-50-0
- Molecular Formula
- C6H3Cl2F
- Molecular Mass
- 164.99 g/mol
Identifiers
CAS Registry Number
36556-50-0
SMILES
Fc1cccc(Cl)c1Cl
InChI Key
NPXCSDPOOVOVDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(9)6(4)8/h1-3H
Names and Synonyms
- 1,2-Dichloro-3-Fluorobenzene Systematic Name
- Benzene, 1,2-dichloro-3-fluoro- Synonym
- 1,2-Dichloro-3-fluorobenzene Synonym
- 2,3-Dichlorofluorobenzene Synonym
- 1-Fluoro-2,3-dichlorobenzene Synonym
- 2,3-Dichloro-1-fluorobenzene Synonym
- 2,3-Dichloro-4-fluorobenzene Synonym
- 1,6-Dichloro-2-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.99 g/mol | CAS Common Chemistry |
| 164.994 g/mol | RDKit | |
| 164.988 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(9)6(4)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NPXCSDPOOVOVDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dichloro-3-fluorobenzene | 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 | 3.1325000000000003 | RDKit |
| 3.1325 | RDKit | |
| Molar Refractivity | 36.42000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.959583676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2F.
