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Molecule
1-Iodo-4-Pentylbenzene
CAS: 85017-60-3 · C11H15I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85017-60-3
- Molecular Formula
- C11H15I
- Molecular Mass
- 274.15 g/mol
Identifiers
CAS Registry Number
85017-60-3
SMILES
CCCCCc1ccc(I)cc1
InChI Key
MTRMOYSZRPLAOL-UHFFFAOYSA-N
InChI
InChI=1S/C11H15I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
Names and Synonyms
- 1-Iodo-4-Pentylbenzene Systematic Name
- Benzene, 1-iodo-4-pentyl- Synonym
- 1-Iodo-4-pentylbenzene Synonym
- 1-Iodo-4-n-pentylbenzene Synonym
- 4-Pentyliodobenzene Synonym
- 4-Iodopentylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.15 g/mol | CAS Common Chemistry |
| 274.145 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTRMOYSZRPLAOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-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 | 4.023900000000004 | RDKit |
| 4.0239 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 62.388000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 274.02184848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 274.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15I.
