1-(3-methylthiophen-2-yl)ethan-1-one

• ChemBase ID: 15097
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: C(=O)(C)c1c(C)ccs1
• Canonical SMILES: CC(=O)c1sccc1C
• InChI: InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
• InChIKey: YBJDKNXEWQSGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methylthiophen-2-yl)ethanone
• Synonyms: 1-(3-Methylthiophen-2-yl)ethanone; 1-(3-methylthiophen-2-yl)ethan-1-one; 2-Acetyl-3-methylthiophene; 2-Acetyl-3-methylthiophene; 2-乙酰基-3-甲基噻吩

Database IDs

• CAS Number: 13679-72-6
• EC Number: 237-179-1
• MDL Number: MFCD00005443
• Beilstein Number: 112023
• PubChem SID: 24855009; 160978404
• PubChem CID: 83653

CALCULATED PROPERTIES

• Acid pKa: 15.182949
• 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: 14.494431 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-72°C/3mm; 68-72°C/3mm; 98-99 °C/14 mmHg(lit.)
• Flash Point: 199 °F; 92°C(197°F); 93 °C
• Density: 1.124 g/mL at 25 °C(lit.); 1.126
• Refractive Index: 1.5620; n20/D 1.562(lit.)
• Hydrophobicity(logP): 1.857

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H227
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

Sigma Aldrich - 249645

Packaging
1, 5 g in glass bottle