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1-Iodo-2-Isopropylbenzene
CAS: 19099-54-8 | C9H11I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19099-54-8
Molecular Formula:
C9H11I
Molecular Mass:
246.09 g/mol
Names and Synonyms:
1-Iodo-2-Isopropylbenzene
Benzene, 1-iodo-2-(1-methylethyl)-
Cumene, o-iodo-
1-Iodo-2-(1-methylethyl)benzene
o-Iodocumene
2-Iodo-1-isopropylbenzene
2-Isopropyliodobenzene
1-Iodo-2-isopropylbenzene
2-Isopropylphenyl iodide
1-Iodo-2-propan-2-ylbenzene
1-Iodo-2-(propan-2-yl)benzene
2-Isopropyl-1-iodobenzene
Identifiers:
SMILES:
CC(C)c1ccccc1I
InChI:
InChI=1S/C9H11I/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
Key Properties
Boiling Point
84-85 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.55 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 |
| 246.09099999999995 g/mol | RDKit | |
| 245.990548352 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.5487 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11I/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SORQIYFSJAWBNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-2-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 |
