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4,4′-Diaminooctafluorobiphenyl
CAS: 1038-66-0 | C12H4F8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1038-66-0
Molecular Formula:
C12H4F8N2
Molecular Mass:
328.16 g/mol
Names and Synonyms:
4,4′-Diaminooctafluorobiphenyl
[1,1′-Biphenyl]-4,4′-diamine, 2,2′,3,3′,5,5′,6,6′-octafluoro-
Benzidine, 2,2′,3,3′,5,5′,6,6′-octafluoro-
2,2′,3,3′,5,5′,6,6′-Octafluoro[1,1′-biphenyl]-4,4′-diamine
Octafluorobenzidine
2,2′,3,3′,5,5′,6,6′-Octafluorobenzidine
4,4′-Diaminooctafluorodiphenyl
4,4′-Diaminooctafluorobiphenyl
NSC 88339
Octafluoro-4,4′-biphenylenediamine
4,4′-Diamino-2,2′,3,3′,5,5′,6,6′-octafluoro-1,1′-biphenyl
D 1632
Identifiers:
SMILES:
Nc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F
InChI:
InChI=1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2
Key Properties
Melting Point
173-174 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 328.16 g/mol | CAS Common Chemistry |
| 328.162 g/mol | RDKit | |
| 328.024673888 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=C(F)C(F)=C1N)C2=C(F)C(F)=C(N)C(F)=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWOLORXQTIGHFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | 4,4′-Diaminooctafluorobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.6308 | RDKit |
| Molar Refractivity | 60.36679999999997 | RDKit |
