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

• ChemBase ID: 40459
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: c1(c(ccs1)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1sccc1Cl
• InChI: InChI=1S/C6H5ClOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3
• InChIKey: GVVITKMOMFXUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-chlorothiophen-2-yl)ethanone
• Synonyms: 1-(3-Chlorothien-2-yl)ethan-1-one; 2-Acetyl-3-chlorothiophene; 2-Acetyl-3-chlorothiophene; 1-(3-Chloro-2-thienyl)-1-ethanone; 2-乙酰基-3-氯噻吩

Database IDs

• CAS Number: 89581-82-8
• MDL Number: MFCD00794248
• Beilstein Number: 10307002
• PubChem SID: 162045222
• PubChem CID: 1487253

CALCULATED PROPERTIES

• Acid pKa: 14.515588
• 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: 14.69655 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 117-118°C/15mm; 117-118°C/15mm
• Refractive Index: 1.5840

Safety Information

• Storage Warning: IRRITANT; Toxic/Keep Cold
• 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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%