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Molecule
2,2-Bis[4-(3,4-Dicarboxyphenoxy)Phenyl]Propane Dianhydride
CAS: 38103-06-9 · C31H20O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38103-06-9
- Molecular Formula
- C31H20O8
- Molecular Mass
- 520.49 g/mol
Identifiers
CAS Registry Number
38103-06-9
SMILES
CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1
InChI Key
MQAHXEQUBNDFGI-UHFFFAOYSA-N
InChI
InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3
Names and Synonyms
- 2,2-Bis[4-(3,4-Dicarboxyphenoxy)Phenyl]Propane Dianhydride Synonym
- 1,3-Isobenzofurandione, 5,5′-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis- Synonym
- 5,5′-[(1-Methylethylidene)bis(4,1-phenyleneoxy)]bis[1,3-isobenzofurandione] Synonym
- 4,4′-[4,4′-Isopropylidenedi(p-phenyleneoxy)]bis(phthalic anhydride) Synonym
- 2,2-Bis[4-(3,4-dicarboxyphenoxy)phenyl]propane dianhydride Synonym
- 4,4′-[Isopropylidenebis(p-phenyleneoxy)]diphthalic anhydride Synonym
- Ultem DA Synonym
- Bisphenol A dianhydride Synonym
- BPADA Synonym
- 4,4′-(4,4′-Isopropylidenediphenoxybis(phthalic anhydride) Synonym
- s-BPADA Synonym
- BSAA Synonym
- 4,4′-Bisphenol A diphthalic anhydride Synonym
- BisDA 2000 Synonym
- 4,4′-[(Isopropylidene)bis(p-phenyleneoxy)]diphthalic dianhydride Synonym
- BisDA 1000 Synonym
- [4,4′-[Propane-2,2-diylbis(1,4-phenyleneoxy)]diphthalic] acid dianhydride Synonym
- 4,4′-(4,4′-Isopropylidenediphenoxy)bisphthalic dianhydride Synonym
- 4,4′-(4,4′-Isopropylidenediphenoxy)diphthalic anhydride Synonym
- 4,4′-(4,4′-Isopropylidenediphenoxy)diphthalic dianhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.49 g/mol | CAS Common Chemistry |
| 520.4930000000003 g/mol | RDKit | |
| 520.493 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(OC3=CC=C(C=C3)C(C4=CC=C(OC5=CC=C6C(=O)OC(=O)C6=C5)C=C4)(C)C)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQAHXEQUBNDFGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Bis[4-(3,4-dicarboxyphenoxy)phenyl]propane dianhydride | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| 105.2 Ų | RDKit | |
| LogP | 6.218300000000005 | RDKit |
| 6.2183 | RDKit | |
| Molar Refractivity | 137.5359999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0968 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 520.1158175999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 520.49 g/mol. Edit any field — others recompute live.
