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Molecule
Diphenyl Isophthalate
CAS: 744-45-6 · C20H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 744-45-6
- Molecular Formula
- C20H14O4
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
744-45-6
SMILES
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChI Key
FHESUNXRPBHDQM-UHFFFAOYSA-N
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
Names and Synonyms
- Diphenyl Isophthalate Synonym
- 1,3-Benzenedicarboxylic acid, 1,3-diphenyl ester Synonym
- Isophthalic acid, diphenyl ester Synonym
- 1,3-Benzenedicarboxylic acid, diphenyl ester Synonym
- Diphenyl isophthalate Synonym
- Diphenyl m-phthalate Synonym
- Diphenyl 1,3-benzenedicarboxylate Synonym
- NSC 16430 Synonym
- NSC 631622 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.328 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 |
| 52.6 Ų | RDKit | |
| LogP | 4.125000000000003 | RDKit |
| 4.125 | RDKit | |
| Molar Refractivity | 89.24300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 318.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O4.
