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Molecule
4,4′-Difluoro-1,1′-Biphenyl
CAS: 398-23-2 · C12H8F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 398-23-2
- Molecular Formula
- C12H8F2
- Molecular Mass
- 190.19 g/mol
Identifiers
CAS Registry Number
398-23-2
SMILES
Fc1ccc(-c2ccc(F)cc2)cc1
InChI Key
PZDAAZQDQJGXSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Names and Synonyms
- 4,4′-Difluoro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4,4′-difluoro- Synonym
- Biphenyl, 4,4′-difluoro- Synonym
- 4,4′-Difluoro-1,1′-biphenyl Synonym
- 4,4′-Difluorodiphenyl Synonym
- 4,4′-Difluorobiphenyl Synonym
- p,p′-Difluorobiphenyl Synonym
- NSC 4173 Synonym
- 1-Fluoro-4-(4-fluorophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.19 g/mol | CAS Common Chemistry |
| 190.192 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.328 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 254.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=PZDAAZQDQJGXSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5 °C | CAS Common Chemistry |
| Name | 4,4′-Difluoro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.631800000000002 | RDKit |
| 3.6318 | RDKit | |
| Molar Refractivity | 51.794000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.059406696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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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Quick conversion
MW = 190.19 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8F2.
