2,4-bis(2-phenylpropan-2-yl)phenol

• ChemBase ID: 150826
• Molecular Formular: C24H26O
• Molecular Mass: 330.46264
• Monoisotopic Mass: 330.19836545
• SMILES: CC(C)(c1ccccc1)c1ccc(c(c1)C(C)(C)c1ccccc1)O
• Canonical SMILES: Oc1ccc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C
• InChI: InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
• InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(2-phenylpropan-2-yl)phenol
• IUPAC Traditional name: 2,4-bis(2-phenylpropan-2-yl)phenol
• Synonyms: 2,4-Bis(α,α-dimethylbenzyl)phenol; 2,4-双(α,α-二甲基苯甲基)苯酚

Database IDs

• CAS Number: 2772-45-4
• EC Number: 220-466-0
• MDL Number: MFCD00191242
• PubChem SID: 24863020; 162244986
• PubChem CID: 76013

CALCULATED PROPERTIES

• Acid pKa: 10.4970045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0273967
• LogD (pH = 7.4): 7.0270557
• Log P: 7.027401
• Molar Refractivity: 126.5495 cm^3
• Polarizability: 41.12673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)
• Boiling Point: 206 °C/15 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%
• Linear Formula: [C6H5C(CH3)2]2C6H3OH

DETAILS

Sigma Aldrich - 372129

Packaging
250 g in poly bottle