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

• ChemBase ID: 294169
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: CC(=O)c1cc(Cl)cs1
• Canonical SMILES: CC(=O)c1cc(cs1)Cl
• InChI: InChI=1S/C6H5ClOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3
• InChIKey: FKESGQASARHBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chlorothiophen-2-yl)ethanone
• Synonyms: 1-(4-Chlorothiophen-2-yl)ethanone; 2-Acetyl-4-chlorothiophene; 2-ACETYL-4-CHLOROTHIOPHENE; 2-乙酰基-4-氯噻吩

Database IDs

• CAS Number: 34730-20-6
• MDL Number: MFCD00082791
• PubChem SID: 180679700
• PubChem CID: 11105655

CALCULATED PROPERTIES

• Acid pKa: 14.791037
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0478194
• LogD (pH = 7.4): 2.0478194
• Log P: 2.0478194
• Molar Refractivity: 38.1555 cm^3
• Polarizability: 14.686639 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.334

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%