3-(propan-2-yl)phenol

• ChemBase ID: 138005
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC(C)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
• InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)phenol
• IUPAC Traditional name: M-isopropylphenol
• Synonyms: 3-Isopropylphenol; 3-(1-Methylethyl)phenol; m-Isopropylphenol; NSC 2209; m-Cumenol; 3-Hydroxycumene; 3-Isopropylphenol; 3-异丙基苯酚

Database IDs

• CAS Number: 618-45-1
• EC Number: 210-551-0
• MDL Number: MFCD00002301
• Beilstein Number: 2040880
• PubChem SID: 24881678; 162232264; 24871638
• PubChem CID: 12059
• Flavis Number: 4.072

CALCULATED PROPERTIES

• Acid pKa: 10.087691
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9146786
• LogD (pH = 7.4): 2.9138043
• Log P: 2.9146895
• Molar Refractivity: 42.2297 cm^3
• Polarizability: 16.395027 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to brown
• Melting Point: 25 °C(lit.)
• Boiling Point: 228 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• RTECS: SL5800000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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 2430 8/PG 2

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2CHC6H4OH

DETAILS

Sigma Aldrich - 479667

Packaging
100 g in glass bottle

Sigma Aldrich - 59724

Physical form
solid or liquid

Toronto Research Chemicals - I872705

3-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)