4-(2-{3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}propan-2-yl)phenol

• ChemBase ID: 147252
• Molecular Formular: C24H26O2
• Molecular Mass: 346.46204
• Monoisotopic Mass: 346.19328007
• SMILES: CC(C)(c1ccc(cc1)O)c1cccc(c1)C(C)(C)c1ccc(cc1)O
• Canonical SMILES: CC(c1ccc(cc1)O)(c1cccc(c1)C(c1ccc(cc1)O)(C)C)C
• InChI: InChI=1S/C24H26O2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16,25-26H,1-4H3
• InChIKey: PVFQHGDIOXNKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}propan-2-yl)phenol
• IUPAC Traditional name: 4-(2-{3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}propan-2-yl)phenol
• Synonyms: Bisphenol M; 4,4′-(1,3-Phenylenediisopropylidene)bisphenol; 双酚 M; 4,4′-(1,3-亚苯基二异亚丙基)二苯酚

Database IDs

• CAS Number: 13595-25-0
• MDL Number: MFCD00134688
• PubChem SID: 24868247; 162241443
• PubChem CID: 3292100

CALCULATED PROPERTIES

• Acid pKa: 9.775472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7238126
• LogD (pH = 7.4): 6.7220187
• Log P: 6.7238355
• Molar Refractivity: 128.5304 cm^3
• Polarizability: 41.673355 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H4[C(CH3)2C6H4OH]2

DETAILS

Sigma Aldrich - 450464

Packaging
100 g in poly bottle