2-(propan-2-yl)phenol

• ChemBase ID: 109728
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC(C)c1ccccc1O
• Canonical SMILES: CC(c1ccccc1O)C
• InChI: InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
• InChIKey: CRBJBYGJVIBWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)phenol
• IUPAC Traditional name: 2-isopropylphenol
• Synonyms: o-ISOPROPYLPHENOL; 2-Isopropylphenol; 2-(1-Methylethyl)phenol; o-Isopropylphenol; NSC 5103; o-Cumenol; o-Hydroxycumene; 2-Hydroxycumene; 2-Isopropylphenol; 2-异丙基苯酚

Database IDs

• CAS Number: 88-69-7
• EC Number: 201-852-8
• MDL Number: MFCD00002224
• Beilstein Number: 1363322
• PubChem SID: 24881674; 162095184; 24847907; 24901714
• PubChem CID: 6943
• FEMA ID: 3461
• Council of Europe Number: 11234
• Flavis Number: 4.044

CALCULATED PROPERTIES

• Acid pKa: 10.499185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9146852
• LogD (pH = 7.4): 2.914346
• Log P: 2.9146895
• Molar Refractivity: 42.2297 cm^3
• Polarizability: 16.395905 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-16 °C(lit.); 14-16°C
• Boiling Point: 212-213 °C(lit.); 212-214°C
• Flash Point: 107 °C; 224.6 °F; 88°C(190°F)
• Density: 1.010; 1.012 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.526(lit.); n20/D 1.528
• Vapor Pressure: <0.05 mmHg ( 25 °C)
• Organoleptic: medicinal

Safety Information

• RTECS: SL5900000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3145; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 21/22-34; 22-34
• Safety Statements: 20-23-26-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H227; H302-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3145 8/PG 2

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: NI; purum
• Linear Formula: (CH3)2CHC6H4OH

DETAILS

MP Biomedicals - 05212355

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W346101

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 129526

Packaging
5, 100 g in glass bottle

Toronto Research Chemicals - I872700

2-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)