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Molecule
1,4-Difluoro-2-Methylbenzene
CAS: 452-67-5 · C7H6F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-67-5
- Molecular Formula
- C7H6F2
- Molecular Mass
- 128.12 g/mol
Identifiers
CAS Registry Number
452-67-5
SMILES
Cc1cc(F)ccc1F
InChI Key
YSNVKDGEALPJGC-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Names and Synonyms
- 1,4-Difluoro-2-Methylbenzene Systematic Name
- Benzene, 1,4-difluoro-2-methyl- Synonym
- Toluene, 2,5-difluoro- Synonym
- 1,4-Difluoro-2-methylbenzene Synonym
- 2,5-Difluorotoluene Synonym
- NSC 25757 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.12 g/mol | CAS Common Chemistry |
| 128.12099999999998 g/mol | RDKit | |
| 128.121 g/mol | RDKit | |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSNVKDGEALPJGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Difluoro-2-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 | 2.2732200000000002 | RDKit |
| 2.2732 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 31.094999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 128.043756632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F2.
