1-(4-methylthiophen-2-yl)ethan-1-one

• ChemBase ID: 77579
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: s1cc(cc1C(=O)C)C
• Canonical SMILES: Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3
• InChIKey: NFZNHUNPIJPRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylthiophen-2-yl)ethanone
• Synonyms: 2-Acetyl-4-methylthiophene; 1-(4-methyl-2-thienyl)ethanone; 1-(4-Methyl-2-thienyl)ethanone; 2-Acetyl-4-methylthiophene; 1-(4-Methylthiophen-2-yl)ethanone; 2-乙酰基-4-甲基硫代苯; 2-乙酰基-4-甲基噻吩; 2-乙酰基-4-甲基硫代苯

Database IDs

• CAS Number: 13679-73-7
• EC Number: 237-180-7
• MDL Number: MFCD00027395
• Beilstein Number: 111378
• PubChem SID: 162042451; 24882534
• PubChem CID: 83654

CALCULATED PROPERTIES

• Acid pKa: 14.972465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9571961
• LogD (pH = 7.4): 1.9571961
• Log P: 1.9571961
• Molar Refractivity: 38.3919 cm^3
• Polarizability: 14.494573 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-109 °C(lit.); 97-99°C/8mm
• Flash Point: 105 °C; 221 °F
• Density: 1.224 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.5600(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36-43
• Safety Statements: 26-37/39; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H317-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

Sigma Aldrich - 633046

Packaging
5, 25 g in glass bottle