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1-Chloro-2,4-Difluorobenzene
CAS: 1435-44-5 | C6H3ClF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1435-44-5
Molecular Formula:
C6H3ClF2
Molecular Weight:
148.53900000000002 g/mol
Names and Synonyms:
1-Chloro-2,4-Difluorobenzene
2,4-Difluoro-1-chlorobenzene
2,4-Difluorophenyl chloride
NSC 10254
2,4-Difluorochlorobenzene
1-Chloro-2,4-difluorobenzene
Benzene, 1-chloro-2,4-difluoro-
Identifiers:
SMILES:
Fc1ccc(Cl)c(F)c1
InChI:
InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.54 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| cas-canonical-smile | FC1=CC=C(Cl)C(F)=C1 None | Legacy Database |
| cas-density | 1.353 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=AJCSNHQKXUSMMY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127 °C None | Legacy Database |
| cas-name | 1-Chloro-2,4-difluorobenzene None | Legacy Database |
| LogP | 2.6182000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.53900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.989134216 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.368 | RDKit |
