4-(propan-2-yl)phenol

• ChemBase ID: 78332
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Oc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)O)C
• InChI: InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
• InChIKey: YQUQWHNMBPIWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)phenol
• IUPAC Traditional name: P-isopropylphenol
• Synonyms: 4-Isopropylphenol; p-ISOPROPYL PHENOL; p-Cumenol; 4-Hydroxycumene; 4-(Prop-2-yl)phenol; 4-Isopropylphenol 98%; p-Hydroxycumene; 4-(1-Methylethyl)phenol; p-Isopropylphenol; 4-(Propan-2-yl)phenol; Australol; NSC 1888; 4-Isopropylphenol; 对枯烯醇; 4-异丙基苯酚

Database IDs

• CAS Number: 99-89-8
• EC Number: 202-798-8
• MDL Number: MFCD00002372
• Beilstein Number: 1363564
• PubChem SID: 162043101; 24881681; 24850500
• PubChem CID: 7465

CALCULATED PROPERTIES

• Acid pKa: 10.281818
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9146824
• LogD (pH = 7.4): 2.914123
• Log P: 2.9146895
• Molar Refractivity: 42.2297 cm^3
• Polarizability: 16.394346 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.); 59-61°C; 59-62°C; 60-63 °C
• Boiling Point: 211-212°C; 211-213°C; 212-213 °C(lit.)
• Flash Point: 108°C(226°F)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon/Keep Cold
• RTECS: SL5950000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2430; UN2430
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 22-34-43-52/53
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H334; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2430 8/PG 3

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)2CHC6H4OH

DETAILS

MP Biomedicals - 05223038

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 175404

Packaging
5, 100 g in glass bottle

Toronto Research Chemicals - I872710

4-Isopropylphenol is an impurity of Propofol (P829750).

REFERENCES

• Bahri, M., et al.: Biophys. Chem., 129, 82 (2007)
• Foti, M., et al.: J. Pharm. Pharmacol., 59, 1673 (2007)
• Vasileiou, I., et al.: Eur. J. Pharmacol., 605, 1 (2007)