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Molecule
1,3-Diphenoxybenzene
CAS: 3379-38-2 · C18H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3379-38-2
- Molecular Formula
- C18H14O2
- Molecular Mass
- 262.31 g/mol
Identifiers
CAS Registry Number
3379-38-2
SMILES
c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1
InChI Key
JTNRGGLCSLZOOQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H
Names and Synonyms
- 1,3-Diphenoxybenzene Synonym
- Benzene, 1,3-diphenoxy- Synonym
- Benzene, m-diphenoxy- Synonym
- 1,3-Diphenoxybenzene Synonym
- m-Diphenoxybenzene Synonym
- m-Phenoxyphenoxybenzene Synonym
- m-Diphenyloxybenzene Synonym
- m-3 F2 E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.31 g/mol | CAS Common Chemistry |
| 262.308 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1)C2=CC=CC(OC=3C=CC=CC3)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=JTNRGGLCSLZOOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3-Diphenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.271200000000004 | RDKit |
| 5.2712 | RDKit | |
| Molar Refractivity | 79.47400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.099379688 g/mol | RDKit |
| Boiling Point | 145-151 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 262.31 g/mol. Edit any field — others recompute live.
