3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 102793
• Molecular Formular: C28H30O4
• Molecular Mass: 430.5354
• Monoisotopic Mass: 430.21440944
• SMILES: CC(C)c1cc(c(C)cc1O)C1(OC(=O)c2c1cccc2)c1c(C)cc(O)c(c1)C(C)C
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1cc(C(C)C)c(cc1C)O)c1cc(C(C)C)c(cc1C)O
• InChI: InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
• InChIKey: LDKDGDIWEUUXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: thymolphthalein
• Synonyms: Thymolphthalein, ACS; 5′,5′′-Diisopropyl-2′,2′′-dimethylphenolphthalein; Thymolphthalein; 5',5''-Diisopropyl-2',2''-dimethylphenolphthalein; THYMOLPHTHALEIN, ACS; 5',5''-Diisopropyl-2',2''-dimethyl-phenolphthalein; THYMOLPHTHALEIN; 百里酚酞(麝香草酚酞); 百里酚酞, ACS; 5′,5′′-二异丙基-2′,2′′-二甲基酚酞; 百里酚酞

Database IDs

• CAS Number: 125-20-2
• EC Number: 204-729-7
• MDL Number: MFCD00005909
• Beilstein Number: 359413
• Merck Index: 149401
• PubChem SID: 162090077; 24889214; 24847182; 24860465
• PubChem CID: 31316
• CHEMBL: 587849
• Chemspider ID: 29054
• Wikipedia Title: Thymolphthalein

CALCULATED PROPERTIES

• Acid pKa: 9.7462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.870138
• LogD (pH = 7.4): 7.8682184
• Log P: 7.8701625
• Molar Refractivity: 129.5013 cm^3
• Polarizability: 48.822815 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water. Soluble in alcohol, acetone, dilute alkalies (blue color), H2SO4 (red color)
• Apperance: Crystalline; Liquid; White powder
• Melting Point: 245 °C (473 °F); 251-253 °C (484-487 °F); 245°C; 248 - 252 °C (decomp.); 248-254 °C; 251-253 °C(lit.); 251-253°C
• Flash Point: 11°C(52°F)
• Density: 0.920
• Vapor Pressure: Not available, probably near zero.
• Absorption Wavelength: λmax 396 nm (2nd); λmax 592 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20/21/22-68/20/21/22; 4, 10
• Safety Statements: 7/9-16-23-33-36/37-45-60; S22 S24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• NFPA704:
  

  0

  1

  0
• GHS Hazard statements: H225-H371-H313-H333
• GHS Precautionary statements: P210-P241-P260-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 0.05% w/v solution in ethanol
• Grade: ACS; ACS reagent; indicator; indicator (pH 8.8-10.5); JIS special grade; Reag. Ph. Eur.; REAGENT
• Compostion: Dye content, 95%
• Ignition Residue: ≤1%
• Visual Transition Interval: 8.8 - 10.5, colorless to blue
• Clarity of solution: passes test
• Empirical Formula (Hill Notation): C28H30O4

DETAILS

MP Biomedicals - 02103063

Colorless: Below pH 9.3; Blue: Above pH 10.5

MP Biomedicals - 02152591

ACS Reagent Grade

Sigma Aldrich - 114553

Packaging
10, 50 g in poly bottle