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Molecule
4-Chloro-2-Fluoro-1-Methylbenzene
CAS: 452-75-5 · C7H6ClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-75-5
- Molecular Formula
- C7H6ClF
- Molecular Mass
- 144.58 g/mol
Identifiers
CAS Registry Number
452-75-5
SMILES
Cc1ccc(Cl)cc1F
InChI Key
MKFCYQTVSDCXAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClF/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
Names and Synonyms
- 4-Chloro-2-Fluoro-1-Methylbenzene Systematic Name
- Benzene, 4-chloro-2-fluoro-1-methyl- Synonym
- Toluene, 4-chloro-2-fluoro- Synonym
- 4-Chloro-2-fluoro-1-methylbenzene Synonym
- 2-Fluoro-4-chlorotoluene Synonym
- 4-Chloro-2-fluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.58 g/mol | CAS Common Chemistry |
| 144.576 g/mol | RDKit | |
| 144.573 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC(Cl)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClF/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKFCYQTVSDCXAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-fluoro-1-methylbenzene | 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 | 2.7875200000000007 | RDKit |
| 2.7875 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 36.14700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 144.014206092 g/mol | RDKit |
| Boiling Point | 158 °C @ 743 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClF.
