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1-Fluoro-4-Pentylbenzene
CAS: 28593-14-8 | C11H15F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28593-14-8
Molecular Formula:
C11H15F
Molecular Mass:
166.24 g/mol
Names and Synonyms:
1-Fluoro-4-Pentylbenzene
Benzene, 1-fluoro-4-pentyl-
1-Fluoro-4-pentylbenzene
p-Fluoropentylbenzene
Identifiers:
SMILES:
CCCCCc1ccc(F)cc1
InChI:
InChI=1S/C11H15F/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
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 | 166.24 g/mol | CAS Common Chemistry |
| 166.23899999999998 g/mol | RDKit | |
| 166.1157787 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15F/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUAAALCIWZDBDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-pentylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5584000000000024 | RDKit |
| Molar Refractivity | 49.62900000000004 | RDKit |
