2-ethylthiophene

• ChemBase ID: 71010
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: c1(cccs1)CC
• Canonical SMILES: CCc1cccs1
• InChI: InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
• InChIKey: JCCCMAAJYSNBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylthiophene
• IUPAC Traditional name: 2-ethylthiophene
• Synonyms: 2-Ethylthiophene; 2-Ethylthiophene; 2-乙基噻吩

Database IDs

• CAS Number: 872-55-9
• EC Number: 212-830-2
• MDL Number: MFCD00005461
• Beilstein Number: 105402
• PubChem SID: 24894588; 162036716
• PubChem CID: 13388

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8441172
• LogD (pH = 7.4): 2.8441172
• Log P: 2.8441172
• Molar Refractivity: 32.7441 cm^3
• Polarizability: 12.576692 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow-green
• Boiling Point: 132-134 °C(lit.); 133-134°C
• Flash Point: 21°C(69°F); 27 °C; 80.6 °F
• Density: 0.99 g/mL at 25 °C(lit.); 0.991
• Refractive Index: 1.5120; n20/D 1.513; n20/D 1.513(lit.)
• Hydrophobicity(logP): 2.816

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10; 10-36/37/38; R:36/37/38
• Safety Statements: 23-24/25; 7-26-33-37-43-60; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225-H315-H319-H335; H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H8S

DETAILS

MP Biomedicals - 05205889

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E49207

Packaging
25 g in glass bottle