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Molecule
3,3′-Difluoro-1,1′-Biphenyl
CAS: 396-64-5 · C12H8F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 396-64-5
- Molecular Formula
- C12H8F2
- Molecular Mass
- 190.19 g/mol
Identifiers
CAS Registry Number
396-64-5
SMILES
Fc1cccc(-c2cccc(F)c2)c1
InChI Key
GAYJHUJLHJWCTH-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
Names and Synonyms
- 3,3′-Difluoro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 3,3′-difluoro- Synonym
- Biphenyl, 3,3′-difluoro- Synonym
- 3,3′-Difluoro-1,1′-biphenyl Synonym
- 3,3′-Difluorobiphenyl Synonym
- m,m′-Difluorobiphenyl Synonym
- 3,3′-Difluorodiphenyl Synonym
- 1-Fluoro-3-(3-fluorophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.19 g/mol | CAS Common Chemistry |
| 190.19199999999998 g/mol | RDKit | |
| 190.192 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.372 g/cm3 @ -10 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=C(C1)C=2C=CC=C(F)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GAYJHUJLHJWCTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-8 °C | CAS Common Chemistry |
| Name | 3,3′-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 | 51.79400000000002 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 190.19 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8F2.
