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P-Xylenolphthalein
CAS: 50984-88-8 | C24H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50984-88-8
Molecular Formula:
C24H22O4
Molecular Mass:
374.44 g/mol
Names and Synonyms:
P-Xylenolphthalein
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-
p-Xylenolphthalein
3,3-Bis(4-hydroxy-2,5-dimethylphenyl)-1(3H)-isobenzofuranone
3,3-Bis(4-hydroxy-2,5-dimethylphenyl)-2-benzofuran-1-one
Identifiers:
SMILES:
Cc1cc(C2(c3cc(C)c(O)cc3C)OC(=O)c3ccccc32)c(C)cc1O
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
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 | 374.44 g/mol | CAS Common Chemistry |
| 374.4360000000001 g/mol | RDKit | |
| 374.15180918399994 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 |
| Molar Refractivity | 106.90110000000003 | RDKit |
