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Molecule
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
Identifiers
CAS Registry Number
1038-66-0
SMILES
Nc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F
InChI Key
FWOLORXQTIGHFX-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Diaminooctafluorobiphenyl Systematic Name
- [1,1′-Biphenyl]-4,4′-diamine, 2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- Benzidine, 2,2′,3,3′,5,5′,6,6′-octafluoro- Synonym
- 2,2′,3,3′,5,5′,6,6′-Octafluoro[1,1′-biphenyl]-4,4′-diamine Synonym
- Octafluorobenzidine Synonym
- 2,2′,3,3′,5,5′,6,6′-Octafluorobenzidine Synonym
- 4,4′-Diaminooctafluorodiphenyl Synonym
- 4,4′-Diaminooctafluorobiphenyl Synonym
- NSC 88339 Synonym
- Octafluoro-4,4′-biphenylenediamine Synonym
- 4,4′-Diamino-2,2′,3,3′,5,5′,6,6′-octafluoro-1,1′-biphenyl Synonym
- D 1632 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.16 g/mol | CAS Common Chemistry |
| 328.162 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 |
| 3.89 | chempirical lib | |
| Molar Refractivity | 60.36679999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 328.024673888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 328.16 g/mol. Edit any field — others recompute live.
