3-ethylphenol

• ChemBase ID: 109398
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: CCc1cccc(O)c1
• Canonical SMILES: CCc1cccc(c1)O
• InChI: InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
• InChIKey: HMNKTRSOROOSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylphenol
• IUPAC Traditional name: 3-ethylphenol
• Synonyms: M-ETHYLPHENOL; 3-Ethylphenol; 3-Ethylphenol; 3-乙基苯酚

Database IDs

• CAS Number: 620-17-7
• EC Number: 210-627-3
• MDL Number: MFCD00002311
• Beilstein Number: 1857002
• PubChem SID: 24862405; 24845769; 162095054; 24856974
• PubChem CID: 12101
• Chemspider ID: 11604
• Wikipedia Title: 3-Ethylphenol

CALCULATED PROPERTIES

• Acid pKa: 10.110942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.62766
• LogD (pH = 7.4): 2.6268313
• Log P: 2.6276705
• Molar Refractivity: 37.6811 cm^3
• Polarizability: 14.549704 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4°C
• Boiling Point: 212 °C/750 mmHg(lit.); 218°C
• Flash Point: 201.2 °F; 94 °C; 94°C(202°F)
• Density: 1.001 g/mL at 25 °C(lit.); 1.028
• Refractive Index: 1.5335; n20/D 1.533; n20/D 1.533(lit.); n20/D 1.535

Safety Information

• 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: 20/21/22-36/37/38; 21/22-34
• Safety Statements: 26-36/37/39-45-60; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H314-H318; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-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: ≥90% (GC); ≥95.0% (GC); 80%; 95%
• Grade: PESTANAL®, analytical standard; technical; technical grade
• Linear Formula: C2H5C6H4OH

DETAILS

MP Biomedicals - 05210873

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281417

Other Notes
remainder mainly 4-ethylphenol
Packaging
500 mL in glass bottle

Sigma Aldrich - 36723

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