3-methylthiophene

• ChemBase ID: 74516
• Molecular Formular: C5H6S
• Molecular Mass: 98.16614
• Monoisotopic Mass: 98.01902119
• SMILES: s1ccc(c1)C
• Canonical SMILES: Cc1cscc1
• InChI: InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
• InChIKey: QENGPZGAWFQWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene
• IUPAC Traditional name: 3-methylthiophene
• Synonyms: 3-Thiotolene; β-Methylthiophene; 4-Methylthiophene; 3-Methyl-thiophen; Methyl-3-thiophene; 3-Methylthiophene; 3-Methylthiophene; 3-甲基噻吩

Database IDs

• CAS Number: 616-44-4
• EC Number: 210-482-6
• MDL Number: MFCD00005470
• Beilstein Number: 1300
• PubChem SID: 24885916; 24897259; 162039435
• PubChem CID: 12024

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2671092
• LogD (pH = 7.4): 2.2671092
• Log P: 2.2671092
• Molar Refractivity: 28.205 cm^3
• Polarizability: 10.731002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -69 °C(lit.); -69°C; -69°C
• Boiling Point: 114 °C/738 mmHg(lit.); 115-117°C; 115-117°C
• Flash Point: 11°C; 11°C(51°F); 12 °C; 53.6 °F
• Density: 1.016; 1.016 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.519; 1.5200; n20/D 1.519(lit.); n20/D 1.520
• Vapor Pressure: 42.4 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• RTECS: XM9800000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20; 11-20/22
• Safety Statements: 7-16-29-33-36; 9-16-29-33-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H332; H225-H332
• GHS Precautionary statements: P210; P210-P241-P261-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 2

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C5H6S

DETAILS

MP Biomedicals - 05216792

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M84402

Application
Conducting polymer precursor.1
Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - M330265

A thiophene derivative used as an electropolymerization monomer in conducting polymer research.

REFERENCES

• Waltman, R.J. et al.: J. Electrochem. Soc., 131, 740 (1984)
• Kankare, J. et al.: Synth. Metals, 55, 1395 (1984)