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O-Cresolphthalein
CAS: 596-27-0 | C22H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
596-27-0
Molecular Formula:
C22H18O4
Molecular Mass:
346.38 g/mol
Names and Synonyms:
O-Cresolphthalein
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-
o-Cresolphthalein
Phenolphthalein, 3′,3′′-dimethyl-
3,3-Bis(4-hydroxy-3-methylphenyl)-1(3H)-isobenzofuranone
Cresolphthalein
3,3-Bis(3-methyl-4-hydroxyphenyl)phthalide
3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
Identifiers:
SMILES:
Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
InChI:
InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
Key Properties
Melting Point
223 °C
CAS Common Chemistry
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 | 346.38 g/mol | CAS Common Chemistry |
| 346.38200000000006 g/mol | RDKit | |
| 346.12050905599995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Cresolphthalein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C2=CC=C(O)C(=C2)C)(C3=CC=C(O)C(=C3)C)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPBJMKMKNCRKQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | Cresolphthalein | CAS Common Chemistry |
| o-Cresolphthalein | CAS Common Chemistry | |
| Heavy Atom Count | 26 | 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 | 4.176940000000003 | RDKit |
| Molar Refractivity | 97.42710000000002 | RDKit |
