1-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 34707
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: c1(C(=O)C)cscc1
• Canonical SMILES: CC(=O)c1cscc1
• InChI: InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
• InChIKey: RNIDWJDZNNVFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 3-acetylthiophene
• Synonyms: 1-Thien-3-ylethanone; Methyl 3-thienyl ketone; 1-(thiophen-3-yl)ethan-1-one; 3-Acetylthiophene; Methyl-3-thienyl ketone; 3-Acetylthiophene; 1-(thiophen-3-yl)ethanone; 1-(Thien-3-yl)ethan-1-one; 1-Oxo-1-(thien-3-yl)ethane; 3-Acetylthiophene 97%; 甲基-3-噻吩基酮; 3-乙酰基噻吩

Database IDs

• CAS Number: 1468-83-3
• EC Number: 215-996-4
• MDL Number: MFCD00005468
• Beilstein Number: 107241
• PubChem SID: 160998014; 24851752
• PubChem CID: 15116

CALCULATED PROPERTIES

• Acid pKa: 15.62378
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3113353
• LogD (pH = 7.4): 1.3113353
• Log P: 1.3113353
• Molar Refractivity: 33.5666 cm^3
• Polarizability: 12.738056 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62 °C; 57-62 °C(lit.); 57-62°C; 58-61°C; 60 - 62°C
• Boiling Point: 208-210 °C/748 mmHg(lit.); 208-210°C; 208-210°C
• Hydrophobicity(logP): 1.358

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6OS

DETAILS

Sigma Aldrich - 196320

Packaging
10 g in glass bottle

REFERENCES

• The side chain is readily alkylated under phase transfer conditions at room temperature: Synth. Commun., 20, 2741 (1990).