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1,1′-Methylenebis[4-Fluorobenzene]
CAS: 457-68-1 | C13H10F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
457-68-1
Molecular Formula:
C13H10F2
Molecular Mass:
204.22 g/mol
Names and Synonyms:
1,1′-Methylenebis[4-Fluorobenzene]
Benzene, 1,1′-methylenebis[4-fluoro-
Methane, bis(p-fluorophenyl)-
1,1′-Methylenebis[4-fluorobenzene]
4,4′-Difluorodiphenylmethane
1-Fluoro-4-(4-fluorobenzyl)benzene
Bis(p-fluorophenyl)methane
NSC 51803
Bis(4-fluorophenyl)methane
Identifiers:
SMILES:
Fc1ccc(Cc2ccc(F)cc2)cc1
InChI:
InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
Key Properties
Boiling Point
258-260 °C @ Press: 742 Torr
CAS Common Chemistry
Melting Point
28.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.219 g/mol | RDKit | |
| 204.07505676 g/mol | RDKit | |
| Boiling Point | 258-260 °C @ Press: 742 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.60600000000003 | RDKit |
