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Molecule
4-Fluorobiphenyl
CAS: 324-74-3 · C12H9F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 324-74-3
- Molecular Formula
- C12H9F
- Molecular Mass
- 172.20 g/mol
Identifiers
CAS Registry Number
324-74-3
SMILES
Fc1ccc(-c2ccccc2)cc1
InChI Key
RUYZJEIKQYLEGZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9F/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Fluorobiphenyl Systematic Name
- 1,1′-Biphenyl, 4-fluoro- Synonym
- Biphenyl, 4-fluoro- Synonym
- 4-Fluoro-1,1′-biphenyl Synonym
- 4-Fluorobiphenyl Synonym
- 4′-Fluorobiphenyl Synonym
- p-Fluorodiphenyl Synonym
- p-Fluorobiphenyl Synonym
- (4-Fluorophenyl)benzene Synonym
- NSC 56686 Synonym
- 4′-Fluoro-1,1′-biphenyl Synonym
- 4-Fluorbiphenyl Synonym
- 1-Fluoro-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.20 g/mol | CAS Common Chemistry |
| 172.202 g/mol | RDKit | |
| Boiling Point | 253 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RUYZJEIKQYLEGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.2 °C | CAS Common Chemistry |
| Name | 4-Fluorobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.492700000000002 | RDKit |
| 3.4927 | RDKit | |
| Molar Refractivity | 51.83600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.068828508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 172.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9F.
