3-methoxythiophene

• ChemBase ID: 91122
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: s1ccc(c1)OC
• Canonical SMILES: COc1cscc1
• InChI: InChI=1S/C5H6OS/c1-6-5-2-3-7-4-5/h2-4H,1H3
• InChIKey: RFSKGCVUDQRZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxythiophene
• IUPAC Traditional name: p-methoxythiophene
• Synonyms: 3-Methoxythiophene; Methyl 3-thienyl ether; 3-Methoxythiophene; 3-甲氧基噻吩

Database IDs

• CAS Number: 17573-92-1
• EC Number: 000-000-0
• MDL Number: MFCD00043894; MFCDN/AN/AN/A43894
• Beilstein Number: 106404
• PubChem SID: 24863274; 162077826
• PubChem CID: 140249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5960165
• LogD (pH = 7.4): 1.5960165
• Log P: 1.5960165
• Molar Refractivity: 29.627 cm^3
• Polarizability: 11.502066 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61°C/12mm; 80-82 °C/65 mmHg(lit.); 80-82°C/65mm
• Flash Point: 120.2 °F; 49 °C; 49°C; 49°C(120°F)
• Density: 1.143; 1.143 g/mL at 25 °C(lit.); 1.147
• Refractive Index: 1.5320; n20/D 1.532; n20/D 1.532(lit.)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Air Sensitive/Store under Argon/Keep Cold
• UN Number: 1993; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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 3

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C5H6OS

DETAILS

Sigma Aldrich - 374024

Packaging
5 g in glass bottle

Sigma Aldrich - 65351

Caution
may discolor on storage

REFERENCES

• Lithiation and iodination, which both occur at the 2-position, are key steps in the synthesis of ?-methoxy methyl-capped ɑ-oligothiophenes with possible applications in electronic and electrooptical devices: J. Org. Chem., 60, 6813 (1995).