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Molecule
1,1′-Methylenebis[4-Fluorobenzene]
CAS: 457-68-1 · C13H10F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 457-68-1
- Molecular Formula
- C13H10F2
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
457-68-1
SMILES
Fc1ccc(Cc2ccc(F)cc2)cc1
InChI Key
DXQVFHQUHOFROC-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
Names and Synonyms
- 1,1′-Methylenebis[4-Fluorobenzene] Systematic Name
- Benzene, 1,1′-methylenebis[4-fluoro- Synonym
- Methane, bis(p-fluorophenyl)- Synonym
- 1,1′-Methylenebis[4-fluorobenzene] Synonym
- 4,4′-Difluorodiphenylmethane Synonym
- 1-Fluoro-4-(4-fluorobenzyl)benzene Synonym
- Bis(p-fluorophenyl)methane Synonym
- NSC 51803 Synonym
- Bis(4-fluorophenyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.219 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DXQVFHQUHOFROC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | 1,1′-Methylenebis[4-fluorobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.555600000000002 | RDKit |
| 3.5556 | RDKit | |
| 3.26 | chempirical lib | |
| Molar Refractivity | 55.60600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 204.07505676 g/mol | RDKit |
| Boiling Point | 258-260 °C @ 742 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.
External Resources
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MW = 204.22 g/mol. Edit any field — others recompute live.
