4-ethylphenol

• ChemBase ID: 110140
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: CCc1ccc(O)cc1
• Canonical SMILES: CCc1ccc(cc1)O
• InChI: InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
• InChIKey: HXDOZKJGKXYMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylphenol
• IUPAC Traditional name: ethylphenol
• Synonyms: p-Ethylphenol; 1-Ethyl-4-hydroxybenzene; 1-Hydroxy-4-ethylbenzene; 4-hydroxyphenylethane; 4-Ethylphenol; 4-Ethylphenol; p-ETHYLPHENOL PRACTICAL GRADE; 4-乙基苯酚

Database IDs

• CAS Number: 123-07-9
• EC Number: 204-598-6
• MDL Number: MFCD00002393
• Beilstein Number: 1363317
• PubChem SID: 24845771; 24894555; 24901498; 162095412; 24862407
• PubChem CID: 31242
• CHEBI ID: 49584
• CHEMBL: 108475
• Chemspider ID: 28982
• FEMA ID: 3156
• KEGG ID: C13637
• Unique Ingredient Identifier: AGG7E6G0ZC
• Wikipedia Title: 4-Ethylphenol
• Council of Europe Number: 550
• Flavis Number: 4.022

CALCULATED PROPERTIES

• Acid pKa: 10.319334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.627664
• LogD (pH = 7.4): 2.6271508
• Log P: 2.6276705
• Molar Refractivity: 37.6811 cm^3
• Polarizability: 14.549017 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: solvent
• Apperance: White solid
• Melting Point: 40-42 °C(lit.); 40-45°C; 41-44 °C; 42–45 °C
• Boiling Point: 218 °C; 218-219 °C(lit.); 218-219°C
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Density: 1.011
• Refractive Index: 1.5330
• Vapor Pressure: 0.13 mmHg ( 20 °C)
• Vapor Density: 4.2 (vs air)
• Organoleptic: alcohol; medicinal

Safety Information

• RTECS: SL4040000
• European Hazard Symbols: _Xi; Corrosive (C); X; Irritant (Xi)
• UN Number: 2430; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45-60; S36 S37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H301-H311-H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2430 8/PG 3

Product Information

• Purity: ≥97.0% (GC); ≥98%; 95+%; 97%; 99%
• Grade: Halal; Kosher; NI; PESTANAL®, analytical standard; PRACTICAL
• Linear Formula: C2H5C6H4OH

DETAILS

MP Biomedicals - 05213892

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W315605

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - E44205

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 36724

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