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1,2-Dichloro-3-Fluorobenzene
CAS: 36556-50-0 | C6H3Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36556-50-0
Molecular Formula:
C6H3Cl2F
Molecular Mass:
164.99 g/mol
Names and Synonyms:
1,2-Dichloro-3-Fluorobenzene
Benzene, 1,2-dichloro-3-fluoro-
1,2-Dichloro-3-fluorobenzene
2,3-Dichlorofluorobenzene
1-Fluoro-2,3-dichlorobenzene
2,3-Dichloro-1-fluorobenzene
2,3-Dichloro-4-fluorobenzene
1,6-Dichloro-2-fluorobenzene
Identifiers:
SMILES:
Fc1cccc(Cl)c1Cl
InChI:
InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(9)6(4)8/h1-3H
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 | 164.99 g/mol | CAS Common Chemistry |
| 164.994 g/mol | RDKit | |
| 163.959583676 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 36.42000000000001 | RDKit |
