4-[4-(iodooxy)-2-methyl-5-(propan-2-yl)phenyl]-5-methyl-2-(propan-2-yl)phenyl hypoiodite

• ChemBase ID: 104711
• Molecular Formular: C20H24I2O2
• Molecular Mass: 550.2123
• Monoisotopic Mass: 549.98657601
• SMILES: CC(C)c1cc(c(C)cc1OI)c1cc(C(C)C)c(OI)cc1C
• Canonical SMILES: IOc1cc(C)c(cc1C(C)C)c1cc(C(C)C)c(cc1C)OI
• InChI: InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
• InChIKey: SHOKWSLXDAIZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(iodooxy)-2-methyl-5-(propan-2-yl)phenyl]-5-methyl-2-(propan-2-yl)phenyl hypoiodite
• IUPAC Traditional name: 4-[4-(iodooxy)-5-isopropyl-2-methylphenyl]-2-isopropyl-5-methylphenyl hypoiodite
• Synonyms: 4,4′-Bis(iodooxy)-2,2′-dimethyl-5,5′-bis(1-methylethyl)-1,1′-biphenyl; Thymol iodide; 4,4'-bis[Iodooxy]-2,2'-dimethyl-5,5'-bis[1-methylethyl]-1,1'-biphenyl; THYMOL IODIDE

Database IDs

• CAS Number: 552-22-7
• EC Number: 209-007-5
• MDL Number: MFCD00026409
• PubChem SID: 162091918; 24900073
• PubChem CID: 11088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.173687
• LogD (pH = 7.4): 8.173687
• Log P: 8.173687
• Molar Refractivity: 117.8728 cm^3
• Polarizability: 47.10409 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 02156916

(4,4′-bis[Iodooxy]-2,2′-dimethyl-5,5′-bis[1-methylethyl]-1,1′-biphenyl)