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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
Names and Synonyms:
1-Iodo-4-Isopropylbenzene
Cumene, p-iodo-
1-Iodo-4-(1-methylethyl)benzene
4-Iodocumene
1-Iodo-4-isopropylbenzene
p-Iodocumene
4-Isopropyliodobenzene
4-Isopropylphenyl iodide
4-Iodo-1-isopropylbenzene
4-Iodoisopropylbenzene
p-Iodoisopropylbenzene
4-Isopropyl-1-iodobenzene
1-Iodo-4-(propan-2-yl)benzene
1-Iodo-4-propan-2-ylbenzene
Benzene, 1-iodo-4-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1ccc(I)cc1
InChI:
InChI=1S/C9H11I/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
Key Properties
Boiling Point
86-92 °C @ Press: 5-6 Torr
CAS Common Chemistry
Density
1.51 g/cm³
CAS Common Chemistry
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 | 246.09 g/mol | CAS Common Chemistry |
| 246.09099999999998 g/mol | RDKit | |
| 245.990548352 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5137 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 86-92 °C @ Press: 5-6 Torr | 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 |
| Molar Refractivity | 53.248000000000026 | RDKit |
