4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 149099
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3
• InChIKey: BRPSWMCDEYMRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol
• Synonyms: 4,4',4''-(Ethane-1,1,1-triyl)triphenol; THPE; 4,4′,4′′-Ethylidynetrisphenol; 1,1,1-Tris(4-hydroxyphenyl)ethane; 1,1,1-三对羟基苯基乙烷; 1,1,1-三(4-羟基苯基)乙烷

Database IDs

• CAS Number: 27955-94-8
• EC Number: 405-800-7
• MDL Number: MFCD00012180
• PubChem SID: 162243267; 24859624
• PubChem CID: 93118

CALCULATED PROPERTIES

• Acid pKa: 9.489901
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8751698
• LogD (pH = 7.4): 4.871709
• Log P: 4.875214
• Molar Refractivity: 91.7347 cm^3
• Polarizability: 34.936264 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3C(C6H4OH)3

DETAILS

Sigma Aldrich - 326844

Packaging
100 g in poly bottle