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Molecule
1-Iodo-3-(Phenylmethoxy)Benzene
CAS: 107623-21-2 · C13H11IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107623-21-2
- Molecular Formula
- C13H11IO
- Molecular Mass
- 310.13 g/mol
Identifiers
CAS Registry Number
107623-21-2
SMILES
Ic1cccc(OCc2ccccc2)c1
InChI Key
QMKHOPJXDQAHBG-UHFFFAOYSA-N
InChI
InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
Names and Synonyms
- 1-Iodo-3-(Phenylmethoxy)Benzene Synonym
- Benzene, 1-iodo-3-(phenylmethoxy)- Synonym
- Ether, benzyl m-iodophenyl Synonym
- 1-Iodo-3-(phenylmethoxy)benzene Synonym
- 3-(Benzyloxy)iodobenzene Synonym
- 3-Benzyloxy-1-iodobenzene Synonym
- Benzyl 3-iodophenyl ether Synonym
- 3-Iodo-1-(benzyloxy)benzene Synonym
- 1-Benzyloxy-3-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.13 g/mol | CAS Common Chemistry |
| 310.134 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 |
| 3.8702 | RDKit | |
| Molar Refractivity | 69.93300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 309.985462972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 310.13 g/mol. Edit any field — others recompute live.
