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1-Tert-Butyl-4-Iodobenzene
CAS: 35779-04-5 | C10H13I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35779-04-5
Molecular Formula:
C10H13I
Molecular Mass:
260.12 g/mol
Names and Synonyms:
1-Tert-Butyl-4-Iodobenzene
Benzene, 1-(1,1-dimethylethyl)-4-iodo-
Benzene, 1-tert-butyl-4-iodo-
1-(1,1-Dimethylethyl)-4-iodobenzene
1-tert-Butyl-4-iodobenzene
p-Iodo-tert-butylbenzene
p-tert-Butylphenyl iodide
p-tert-Butyliodobenzene
4-tert-Butylphenyl iodide
4-tert-Butyliodobenzene
4-tert-Butyl-1-iodobenzene
4-Iodo-1-tert-butylbenzene
1-Iodo-4-tert-butylbenzene
4-t-Butyl-1-iodobenzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(I)cc1
InChI:
InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
Key Properties
Boiling Point
253-254 °C @ Press: 160 Torr
CAS Common Chemistry
Density
1.44 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 260.12 g/mol | CAS Common Chemistry |
| 260.118 g/mol | RDKit | |
| 260.006198416 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4392 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Boiling Point | 253-254 °C @ Press: 160 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQVIVQDHNKQWTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-tert-Butyl-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.588700000000003 | RDKit |
| Molar Refractivity | 57.85900000000004 | RDKit |
