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Molecule
P-Xylenolphthalein
CAS: 50984-88-8 · C24H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50984-88-8
- Molecular Formula
- C24H22O4
- Molecular Mass
- 374.44 g/mol
Identifiers
CAS Registry Number
50984-88-8
SMILES
Cc1cc(C2(c3cc(C)c(O)cc3C)OC(=O)c3ccccc32)c(C)cc1O
InChI Key
PXCIPOXPHMTCIL-UHFFFAOYSA-N
InChI
InChI=1S/C24H22O4/c1-13-11-21(25)15(3)9-19(13)24(20-10-16(4)22(26)12-14(20)2)18-8-6-5-7-17(18)23(27)28-24/h5-12,25-26H,1-4H3
Names and Synonyms
- P-Xylenolphthalein Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-2,5-dimethylphenyl)- Synonym
- p-Xylenolphthalein Synonym
- 3,3-Bis(4-hydroxy-2,5-dimethylphenyl)-1(3H)-isobenzofuranone Synonym
- 3,3-Bis(4-hydroxy-2,5-dimethylphenyl)-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.44 g/mol | CAS Common Chemistry |
| 374.4360000000001 g/mol | RDKit | |
| 374.436 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C=2C=CC=CC12)(C3=CC(=C(O)C=C3C)C)C4=CC(=C(O)C=C4C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H22O4/c1-13-11-21(25)15(3)9-19(13)24(20-10-16(4)22(26)12-14(20)2)18-8-6-5-7-17(18)23(27)28-24/h5-12,25-26H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXCIPOXPHMTCIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | p-Xylenolphthalein | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.7937800000000035 | RDKit |
| 4.7938 | RDKit | |
| Molar Refractivity | 106.90110000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 374.15180918399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 374.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H22O4.
