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1,3-Dichloro-5-Fluorobenzene
CAS: 1435-46-7 | C6H3Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1435-46-7
Molecular Formula:
C6H3Cl2F
Molecular Mass:
164.99 g/mol
Names and Synonyms:
1,3-Dichloro-5-Fluorobenzene
Benzene, 1,3-dichloro-5-fluoro-
1,3-Dichloro-5-fluorobenzene
3,5-Dichlorofluorobenzene
3,5-Dichloro-1-fluorobenzene
1-Fluoro-3,5-dichlorobenzene
Identifiers:
SMILES:
Fc1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C6H3Cl2F/c7-4-1-5(8)3-6(9)2-4/h1-3H
Key Properties
Boiling Point
160 °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 |
| 164.994 g/mol | RDKit | |
| 163.959583676 g/mol | RDKit | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BLWGKIXZAUOECS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-5-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 |
