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Molecule
1-(Dichloromethyl)-4-Fluorobenzene
CAS: 456-19-9 · C7H5Cl2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 456-19-9
- Molecular Formula
- C7H5Cl2F
- Molecular Mass
- 179.02 g/mol
Identifiers
CAS Registry Number
456-19-9
SMILES
Fc1ccc(C(Cl)Cl)cc1
InChI Key
MFIOEEWGBMJNGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2F/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7H
Names and Synonyms
- 1-(Dichloromethyl)-4-Fluorobenzene Systematic Name
- Benzene, 1-(dichloromethyl)-4-fluoro- Synonym
- Toluene, α,α-dichloro-p-fluoro- Synonym
- 1-(Dichloromethyl)-4-fluorobenzene Synonym
- p-Fluorobenzal chloride Synonym
- 4-Fluorobenzal chloride Synonym
- α,α-Dichloro-4-fluorotoluene Synonym
- NSC 60716 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.02 g/mol | CAS Common Chemistry |
| 179.02100000000002 g/mol | RDKit | |
| 179.021 g/mol | RDKit | |
| 179.015 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3488 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(C=C1)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2F/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=MFIOEEWGBMJNGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Dichloromethyl)-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3019000000000016 | RDKit |
| 3.3019 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 40.847000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 177.97523374 g/mol | RDKit |
| Boiling Point | 81-83 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 179.02 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2F.
