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1-Iodo-3-(Phenylmethoxy)Benzene
CAS: 107623-21-2 | C13H11IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107623-21-2
Molecular Formula:
C13H11IO
Molecular Mass:
310.13 g/mol
Names and Synonyms:
1-Iodo-3-(Phenylmethoxy)Benzene
Benzene, 1-iodo-3-(phenylmethoxy)-
Ether, benzyl m-iodophenyl
1-Iodo-3-(phenylmethoxy)benzene
3-(Benzyloxy)iodobenzene
3-Benzyloxy-1-iodobenzene
Benzyl 3-iodophenyl ether
3-Iodo-1-(benzyloxy)benzene
1-Benzyloxy-3-iodobenzene
Identifiers:
SMILES:
Ic1cccc(OCc2ccccc2)c1
InChI:
InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
Key Properties
Melting Point
51.5-52.5 °C
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 | 310.13 g/mol | CAS Common Chemistry |
| 310.134 g/mol | RDKit | |
| 309.985462972 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=CC(OCC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QMKHOPJXDQAHBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5-52.5 °C | CAS Common Chemistry |
| Name | 1-Iodo-3-(phenylmethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.8702000000000023 | RDKit |
| Molar Refractivity | 69.93300000000004 | RDKit |
