1-(5-methylthiophen-2-yl)ethan-1-one

• ChemBase ID: 68559
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1(ccc(s1)C)C(=O)C
• Canonical SMILES: Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
• InChIKey: YOSDTJYMDAEEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methylthiophen-2-yl)ethanone
• Synonyms: 2-Acetyl-5-methylthiophene; 2-Acetyl-5-methylthiophene; 2-乙酰基-5-甲基噻吩

Database IDs

• CAS Number: 13679-74-8
• EC Number: 237-181-2
• MDL Number: MFCD00014529
• Beilstein Number: 110854
• PubChem SID: 162034290; 24877976
• PubChem CID: 83655

CALCULATED PROPERTIES

• Acid pKa: 15.162719
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0896356
• LogD (pH = 7.4): 2.0896356
• Log P: 2.0896356
• Molar Refractivity: 38.407 cm^3
• Polarizability: 14.498027 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C(lit.); 24-28°C
• Boiling Point: 65-67 °C/1 mmHg(lit.); 65-67°C/1mm; 65-67°C/1mm
• Density: 1.106 g/mL at 25 °C(lit.); 1.119
• Refractive Index: 1.5625; n20/D 1.561(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: OB4972000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

Sigma Aldrich - 533610

Packaging
25 g in glass bottle