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1,2-Dichloro-4-Fluorobenzene
CAS: 1435-49-0 | C6H3Cl2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1435-49-0
Molecular Formula:
C6H3Cl2F
Molecular Mass:
164.99 g/mol
Names and Synonyms:
1,2-Dichloro-4-Fluorobenzene
Benzene, 1,2-dichloro-4-fluoro-
1,2-Dichloro-4-fluorobenzene
3,4-Dichlorofluorobenzene
3,4-Dichloro-1-fluorobenzene
1-Fluoro-3,4-dichlorobenzene
NSC 82300
Identifiers:
SMILES:
Fc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H3Cl2F/c7-5-2-1-4(9)3-6(5)8/h1-3H
Key Properties
Boiling Point
171 °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 |
| 164.99400000000003 g/mol | RDKit | |
| 163.959583676 g/mol | RDKit | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F/c7-5-2-1-4(9)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QSDKXMVGRLVIQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-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 | 3.132500000000001 | RDKit |
| Molar Refractivity | 36.42000000000001 | RDKit |
