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Molecule
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
Identifiers
CAS Registry Number
596-27-0
SMILES
Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
InChI Key
CPBJMKMKNCRKQB-UHFFFAOYSA-N
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
Names and Synonyms
- O-Cresolphthalein Synonym
- 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- Synonym
- o-Cresolphthalein Synonym
- Phenolphthalein, 3′,3′′-dimethyl- Synonym
- 3,3-Bis(4-hydroxy-3-methylphenyl)-1(3H)-isobenzofuranone Synonym
- Cresolphthalein Synonym
- 3,3-Bis(3-methyl-4-hydroxyphenyl)phthalide Synonym
- 3,3-Bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.38 g/mol | CAS Common Chemistry |
| 346.38200000000006 g/mol | RDKit | |
| 346.382 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 |
| 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 |
| 4.1769 | RDKit | |
| Molar Refractivity | 97.42710000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 346.12050905599995 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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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.
External Resources
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MW = 346.38 g/mol. Edit any field — others recompute live.
