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Molecule
1-Butyl-3,5-Difluorobenzene
CAS: 1245649-46-0 · C10H12F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1245649-46-0
- Molecular Formula
- C10H12F2
- Molecular Mass
- 170.20 g/mol
Identifiers
CAS Registry Number
1245649-46-0
SMILES
CCCCc1cc(F)cc(F)c1
InChI Key
DWFGLXVQRLJKAF-UHFFFAOYSA-N
InChI
InChI=1S/C10H12F2/c1-2-3-4-8-5-9(11)7-10(12)6-8/h5-7H,2-4H2,1H3
Names and Synonyms
- 1-Butyl-3,5-Difluorobenzene Systematic Name
- Benzene, 1-butyl-3,5-difluoro- Synonym
- 1-Butyl-3,5-difluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.20 g/mol | CAS Common Chemistry |
| 170.20199999999997 g/mol | RDKit | |
| 170.202 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C=C(C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12F2/c1-2-3-4-8-5-9(11)7-10(12)6-8/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWFGLXVQRLJKAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-3,5-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.307400000000002 | RDKit |
| 3.3074 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 44.970000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 170.090706824 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
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.
External Resources
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MW = 170.20 g/mol. Edit any field — others recompute live.
