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

• ChemBase ID: 4556
• Molecular Formular: C15H16O
• Molecular Mass: 212.28694
• Monoisotopic Mass: 212.12011513
• SMILES: Oc1ccc(cc1)C(C)(C)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
• InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylpropan-2-yl)phenol
• IUPAC Traditional name: p-cumylphenol
• Synonyms: 4-(1-methyl-1-phenylethyl)phenol; p-HYDROXY-2,2-DIPHENYLPROPANE; p-α-CUMYL PHENOL; 4-(2-Phenylisopropyl)phenol; 4-Cumylphenol; 4-alpha-Cumylphenol; 4-异丙苯基苯酚; 4-肉桂苯酚; 4-枯基苯酚

Database IDs

• CAS Number: 599-64-4
• EC Number: 209-968-0
• MDL Number: MFCD00002365
• Beilstein Number: 1870517
• PubChem SID: 99443373; 24893104; 160967988
• PubChem CID: 11742

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3485293
• LogD (pH = 7.4): 4.3476334
• Log P: 4.348541
• Molar Refractivity: 77.2942 cm^3
• Polarizability: 26.028591 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.7
• LOG S: -4.01
• Solubility (Water): 2.09e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 70-73°C; 74-76 °C(lit.); 74-76°C
• Boiling Point: 189-191°C/10mm; 335 °C(lit.); 335°C
• Flash Point: 160°C(320°F)
• Density: 1.115

Safety Information

• RTECS: SL1942450
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H5C(CH3)2C6H4OH

DETAILS

MP Biomedicals - 05203619

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05224662

MP Biomedicals Rare Chemical collection

DrugBank - DB06902

Drug information: experimental

Sigma Aldrich - C87800

Packaging
100, 500 g in poly bottle