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Molecule
1,4-Bis(Difluoromethyl)Benzene
CAS: 369-54-0 · C8H6F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 369-54-0
- Molecular Formula
- C8H6F4
- Molecular Mass
- 178.13 g/mol
Identifiers
CAS Registry Number
369-54-0
SMILES
FC(F)c1ccc(C(F)F)cc1
InChI Key
VWKMZVCSRVFUGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,7-8H
Names and Synonyms
- 1,4-Bis(Difluoromethyl)Benzene Systematic Name
- Benzene, 1,4-bis(difluoromethyl)- Synonym
- p-Xylene, α,α,α′,α′-tetrafluoro- Synonym
- 1,4-Bis(difluoromethyl)benzene Synonym
- α,α,α′,α′-Tetrafluoro-p-xylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.13 g/mol | CAS Common Chemistry |
| 178.12799999999996 g/mol | RDKit | |
| 178.128 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.312 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)C1=CC=C(C=C1)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VWKMZVCSRVFUGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Bis(difluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5618000000000007 | RDKit |
| 3.5618 | RDKit | |
| Molar Refractivity | 36.35600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 178.040563072 g/mol | RDKit |
| Boiling Point | 54 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 178.13 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
