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Molecule
1-Iodo-4-Isopropylbenzene
CAS: 17356-09-1 · C9H11I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17356-09-1
- Molecular Formula
- C9H11I
- Molecular Mass
- 246.09 g/mol
Identifiers
CAS Registry Number
17356-09-1
SMILES
CC(C)c1ccc(I)cc1
InChI Key
PQJOSEVTIKYWLH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11I/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
Names and Synonyms
- 1-Iodo-4-Isopropylbenzene Synonym
- Cumene, p-iodo- Synonym
- 1-Iodo-4-(1-methylethyl)benzene Synonym
- 4-Iodocumene Synonym
- 1-Iodo-4-isopropylbenzene Synonym
- p-Iodocumene Synonym
- 4-Isopropyliodobenzene Synonym
- 4-Isopropylphenyl iodide Synonym
- 4-Iodo-1-isopropylbenzene Synonym
- 4-Iodoisopropylbenzene Synonym
- p-Iodoisopropylbenzene Synonym
- 4-Isopropyl-1-iodobenzene Synonym
- 1-Iodo-4-(propan-2-yl)benzene Synonym
- 1-Iodo-4-propan-2-ylbenzene Synonym
- Benzene, 1-iodo-4-(1-methylethyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.09 g/mol | CAS Common Chemistry |
| 246.09099999999998 g/mol | RDKit | |
| 246.091 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5137 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | IC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11I/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQJOSEVTIKYWLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-4-isopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.414600000000002 | RDKit |
| 3.4146 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 53.248000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 245.990548352 g/mol | RDKit |
| Boiling Point | 86-92 °C @ 5-6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 246.09 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11I.
