2-ethylphenol

• ChemBase ID: 77803
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Oc1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1O
• InChI: InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
• InChIKey: IXQGCWUGDFDQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylphenol
• IUPAC Traditional name: 2-ethylphenol
• Synonyms: 2-Ethylphenol; o-ETHYLPHENOL; 2-Ethylphenol; 2-乙基苯酚

Database IDs

• CAS Number: 90-00-6
• EC Number: 201-958-4
• MDL Number: MFCD00002249
• Beilstein Number: 1099397
• Merck Index: 143839
• PubChem SID: 24845768; 24862613; 24894553; 162042668
• PubChem CID: 6997

CALCULATED PROPERTIES

• Acid pKa: 10.311577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6276639
• LogD (pH = 7.4): 2.6271415
• Log P: 2.6276705
• Molar Refractivity: 37.6811 cm^3
• Polarizability: 14.550553 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18 °C(lit.); -18°C
• Boiling Point: 195-197 °C(lit.); 206°C
• Flash Point: 172.4 °F; 78 °C; 78°C(172°F)
• Density: 1.018; 1.037 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.536; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: SL4025000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3145; UN3145
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; 22-37/38-41
• Safety Statements: 20-23-26-36/37/39-45; 36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3145 8/PG 3

Product Information

• Purity: ≥97.0% (GC); 98+%; 99%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: C2H5C6H4OH

DETAILS

MP Biomedicals - 05209902

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E44000

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 31198

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH