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Molecule
4,4′-Difluorobenzhydryl Chloride
CAS: 27064-94-4 · C13H9ClF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27064-94-4
- Molecular Formula
- C13H9ClF2
- Molecular Mass
- 238.66 g/mol
Identifiers
CAS Registry Number
27064-94-4
SMILES
Fc1ccc(C(Cl)c2ccc(F)cc2)cc1
InChI Key
FHPNLCLHMNPLEW-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H
Names and Synonyms
- 4,4′-Difluorobenzhydryl Chloride Systematic Name
- Benzene, 1,1′-(chloromethylene)bis[4-fluoro- Synonym
- Methane, chlorobis(p-fluorophenyl)- Synonym
- 1,1′-(Chloromethylene)bis[4-fluorobenzene] Synonym
- Bis(p-fluorophenyl)methyl chloride Synonym
- 4,4′-Difluorobenzhydryl chloride Synonym
- Bis(4-fluorophenyl)methyl chloride Synonym
- Chlorobis(p-fluorophenyl)methane Synonym
- 4,4′-Difluorodiphenylmethyl chloride Synonym
- Chlorobis(4-fluorophenyl)methane Synonym
- 1-[Chloro-(4-fluorophenyl)methyl]-4-fluorobenzene Synonym
- 4,4′-(Chloromethylene)bis(fluorobenzene) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.66 g/mol | CAS Common Chemistry |
| 238.66400000000002 g/mol | RDKit | |
| 238.664 g/mol | RDKit | |
| 238.661 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)C(Cl)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H | CAS Common Chemistry |
| InChI Key | InChIKey=FHPNLCLHMNPLEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Difluorobenzhydryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.293000000000002 | RDKit |
| 4.293 | RDKit | |
| Molar Refractivity | 60.49600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 238.036084408 g/mol | RDKit |
| Boiling Point | 129-130 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 238.66 g/mol. Edit any field — others recompute live.
