3,3-bis(4-hydroxy-3-methylphenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 103132
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: Cc1c(O)ccc(c1)C1(OC(=O)c2c1cccc2)c1cc(C)c(O)cc1
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1ccc(c(c1)C)O)c1ccc(c(c1)C)O
• 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
• InChIKey: CPBJMKMKNCRKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-3-methylphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
• Synonyms: o-Cresolphthalein; 3,3'-Dimethylphenolphthalein; o-CRESOLPHTHALEIN; 邻甲酚酞; 邻甲苯酚酞

Database IDs

• CAS Number: 596-27-0
• EC Number: 209-881-8
• MDL Number: MFCD00005912
• Beilstein Number: 310554
• Merck Index: 142576
• PubChem SID: 162090621; 24893078
• PubChem CID: 68995

CALCULATED PROPERTIES

• Acid pKa: 9.518768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3801026
• LogD (pH = 7.4): 5.376865
• Log P: 5.380144
• Molar Refractivity: 101.1197 cm^3
• Polarizability: 37.92214 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-221 °C(lit.); 223-225 °C (433-437 °F); 223-225°C; 223-225°C
• Vapor Pressure: Not available. Probably near zero.
• Absorption Wavelength: λmax 381 nm (2nd); λmax 566 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SM8390000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator; indicator grade
• Suitability: passes test for change; passes test for sensitivity
• pH Range: 8.2 - 9.8, colorless to red
• Empirical Formula (Hill Notation): C22H18O4

DETAILS

MP Biomedicals - 02150722

Indicator Grade

MP Biomedicals - 05207939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C85778

Packaging
10 g in glass bottle