3,3-bis(4-hydroxy-2,5-dimethylphenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 111557
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: Cc1cc(c(C)cc1O)C1(OC(=O)c2ccccc12)c1cc(C)c(O)cc1C
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1cc(C)c(cc1C)O)c1cc(C)c(cc1C)O
• 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
• InChIKey: PXCIPOXPHMTCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-bis(4-hydroxy-2,5-dimethylphenyl)-2-benzofuran-1-one
• Synonyms: p-XYLENOLPHTHALEIN; 2′,5′,2″,5″-Tetramethylphenolphthalein; p-Xylenolphthalein

Database IDs

• CAS Number: 50984-88-8
• EC Number: 256-893-4
• MDL Number: MFCD00042785
• Beilstein Number: 346799
• PubChem SID: 162096780; 24889976
• PubChem CID: 628858

CALCULATED PROPERTIES

• Acid pKa: 9.619714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.4069543
• LogD (pH = 7.4): 6.4043865
• Log P: 6.406987
• Molar Refractivity: 111.2021 cm^3
• Polarizability: 41.452374 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C24H22O4

DETAILS

MP Biomedicals - 05219869

MP Biomedicals Rare Chemical collection