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

• ChemBase ID: 7602
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: c1cc(sc1C(=O)C)Cl
• Canonical SMILES: CC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
• InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)ethanone
• Synonyms: 5-Chloro-2-thienyl methyl ketone; 2-Acetyl-5-chlorothiophene; 2-Acetyl-5-chlorothiophene; 5-氯-2-噻吩基甲基酮; 2-乙酰基-5-氯噻酚; 2-乙酰基-5-氯噻吩

Database IDs

• CAS Number: 6310/9/4; 6310-09-4
• EC Number: 228-630-3
• MDL Number: MFCD00005444
• Beilstein Number: 113936
• PubChem SID: 160970909; 24854848
• PubChem CID: 80572

CALCULATED PROPERTIES

• Acid pKa: 14.87461
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2138155
• LogD (pH = 7.4): 2.2138155
• Log P: 2.2138155
• Molar Refractivity: 37.3154 cm^3
• Polarizability: 14.728254 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 46-49 °C(lit.); 46-49°C
• Boiling Point: 117-118 °C/17 mmHg(lit.); 117-118°C/17mm; 117-118°C/17mm
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT; Light Sensitive
• RTECS: OB1745000
• 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: H301-H312-H332
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H5ClOS

DETAILS

Sigma Aldrich - 247073

Packaging
5, 25 g in glass bottle