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Diphenyl Isophthalate
CAS: 744-45-6 | C20H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
744-45-6
Molecular Formula:
C20H14O4
Molecular Mass:
318.33 g/mol
Names and Synonyms:
Diphenyl Isophthalate
1,3-Benzenedicarboxylic acid, 1,3-diphenyl ester
Isophthalic acid, diphenyl ester
1,3-Benzenedicarboxylic acid, diphenyl ester
Diphenyl isophthalate
Diphenyl m-phthalate
Diphenyl 1,3-benzenedicarboxylate
NSC 16430
NSC 631622
Identifiers:
SMILES:
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChI:
InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
Key Properties
Melting Point
137 °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 | 318.33 g/mol | CAS Common Chemistry |
| 318.328 g/mol | RDKit | |
| 318.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C2=CC=CC(=C2)C(=O)OC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=FHESUNXRPBHDQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | Diphenyl isophthalate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 4.125000000000003 | RDKit |
| Molar Refractivity | 89.24300000000002 | RDKit |
