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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 Mass:
148.54 g/mol
Names and Synonyms:
1-Chloro-2,4-Difluorobenzene
Benzene, 1-chloro-2,4-difluoro-
1-Chloro-2,4-difluorobenzene
2,4-Difluorochlorobenzene
NSC 10254
2,4-Difluorophenyl chloride
2,4-Difluoro-1-chlorobenzene
Identifiers:
SMILES:
Fc1ccc(Cl)c(F)c1
InChI:
InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
Key Properties
Melting Point
127 °C
CAS Common Chemistry
Density
1.35 g/cm³
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 | 148.54 g/mol | CAS Common Chemistry |
| 148.53900000000002 g/mol | RDKit | |
| 147.989134216 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.353 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(Cl)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AJCSNHQKXUSMMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 1-Chloro-2,4-difluorobenzene | 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 | 2.6182000000000007 | RDKit |
| Molar Refractivity | 31.368 | RDKit |
