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1,3-Dichloro-2-Fluorobenzene
CAS: 2268-05-5 | C6H3Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2268-05-5
Molecular Formula:
C6H3Cl2F
Molecular Mass:
164.99 g/mol
Names and Synonyms:
1,3-Dichloro-2-Fluorobenzene
Benzene, 1,3-dichloro-2-fluoro-
1,3-Dichloro-2-fluorobenzene
2,6-Dichlorofluorobenzene
1-Fluoro-2,6-dichlorobenzene
2-Fluoro-1,3-dichlorobenzene
2,6-Dichloro-1-fluorobenzene
Identifiers:
SMILES:
Fc1c(Cl)cccc1Cl
InChI:
InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(8)6(4)9/h1-3H
Key Properties
Boiling Point
168-169 °C
CAS Common Chemistry
Melting Point
35 °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 | 164.99 g/mol | CAS Common Chemistry |
| 164.99399999999997 g/mol | RDKit | |
| 163.959583676 g/mol | RDKit | |
| Boiling Point | 168-169 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(8)6(4)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JORVCRLRRRRLFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-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 |
