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1,3-Diphenoxybenzene
CAS: 3379-38-2 | C18H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3379-38-2
Molecular Formula:
C18H14O2
Molecular Mass:
262.31 g/mol
Names and Synonyms:
1,3-Diphenoxybenzene
Benzene, 1,3-diphenoxy-
Benzene, m-diphenoxy-
1,3-Diphenoxybenzene
m-Diphenoxybenzene
m-Phenoxyphenoxybenzene
m-Diphenyloxybenzene
m-3 F2 E
Identifiers:
SMILES:
c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1
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
Key Properties
Boiling Point
145-151 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
61.5 °C @ Solvent: Acetic acid
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 | 262.31 g/mol | CAS Common Chemistry |
| 262.308 g/mol | RDKit | |
| 262.099379688 g/mol | RDKit | |
| Boiling Point | 145-151 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 79.47400000000005 | RDKit |
