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1-Iodo-2,3,4,5,6-Pentamethylbenzene
CAS: 3853-91-6 | C11H15I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3853-91-6
Molecular Formula:
C11H15I
Molecular Mass:
274.15 g/mol
Names and Synonyms:
1-Iodo-2,3,4,5,6-Pentamethylbenzene
Benzene, 1-iodo-2,3,4,5,6-pentamethyl-
Benzene, iodopentamethyl-
1-Iodo-2,3,4,5,6-pentamethylbenzene
Iodopentamethylbenzene
Pentamethyliodobenzene
2,3,4,5,6-Pentamethyliodobenzene
Identifiers:
SMILES:
Cc1c(C)c(C)c(I)c(C)c1C
InChI:
InChI=1S/C11H15I/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3
Key Properties
Melting Point
134-136 °C @ Solvent: Ethanol
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 | 274.15 g/mol | CAS Common Chemistry |
| 274.14500000000004 g/mol | RDKit | |
| 274.02184848 g/mol | RDKit | |
| Canonical SMILES | IC=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15I/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXHBVYKGPRUHKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Iodo-2,3,4,5,6-pentamethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.833300000000003 | RDKit |
| Molar Refractivity | 62.84400000000003 | RDKit |
