4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 130607
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c1cc(ccc1C(c1ccc(cc1)O)C(c1ccc(cc1)O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(C(c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C26H22O4/c27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20/h1-16,25-30H
• InChIKey: HDPBBNNDDQOWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol
• Synonyms: 1,1,2,2-Tetrakis(p-hydroxyphenyl)ethane; 1,1,2,2-Ethanetetra-p-phenol; NSC 310098; 4,4',4'',4'''-(1,2-Ethanediylidene)tetrakis-phenol; 1,1,2,2-Tetrakis(p-hydroxyphenyl)ethane; 4,4',4'',4'''-(Ethane-1,1,2,2-tetrayl)tetraphenol; 1,1,2,2-四(对羟基苯基)乙烷; 1,1,2,2-四(4-羟基苯基)乙烷

Database IDs

• CAS Number: 7727-33-5
• EC Number: 231-782-3
• MDL Number: MFCD00002371
• PubChem SID: 162224885; 24895445
• PubChem CID: 82180

CALCULATED PROPERTIES

• Acid pKa: 9.459735
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 6.136946
• LogD (pH = 7.4): 6.1332345
• Log P: 6.1369934
• Molar Refractivity: 117.607 cm^3
• Polarizability: 45.060852 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid; white to off-white powder
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Impurities: ≤10% residual solvent