chempirical

O-Cresolphthalein

C22H18O4CAS 596-27-0346.38 g/mol

Open in Covalent MOL file
OHOOHO
EsterLactonePhenol

Properties

Molecular formula
C22H18O4
Molar mass
346.38 g/mol
Exact mass
346.1205 Da
Melting point
223 °C
logP
4.18Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 20 ECHA notifiers. Aggregated from 20 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
596-27-0
SMILES
Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
InChIKey
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

Weigh it out

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Names and synonyms

6 names
  • 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-
  • 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

Work with O-Cresolphthalein

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

P-Xylenolphthalein50984-88-871 % similar Phenolphthalein77-09-861 % similar Thymolphthalein125-20-260 % similar Alpha-Naphtholphthalein596-01-059 % similar Tetrabromophenolphthalein76-62-055 % similar Cresol red1733-12-654 % similar o-Cresolphthalein complexone2411-89-453 % similar Solvent red 72596-03-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzyl phthalate523-31-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia