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Molecule
4,4′-(1,2-Ethenediyl)Bis[Benzoic Acid]
CAS: 100-31-2 · C16H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-31-2
- Molecular Formula
- C16H12O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
100-31-2
SMILES
O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
InChI Key
SBBQDUFLZGOASY-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)
Names and Synonyms
- 4,4′-(1,2-Ethenediyl)Bis[Benzoic Acid] Systematic Name
- Benzoic acid, 4,4′-(1,2-ethenediyl)bis- Synonym
- 4,4′-Stilbenedicarboxylic acid Synonym
- 4,4′-(1,2-Ethenediyl)bis[benzoic acid] Synonym
- 4,4′-Dicarboxystilbene Synonym
- NSC 40932 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=CC2=CC=C(C=C2)C(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=SBBQDUFLZGOASY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 352-354 °C | CAS Common Chemistry |
| Name | 4,4′-(1,2-Ethenediyl)bis[benzoic acid] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.253400000000001 | RDKit |
| 3.2534 | RDKit | |
| Molar Refractivity | 75.73060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O4.
