2-Acetylbenzothiophene

• CAS: 22720-75-8
• Catalog Number: ACM22720758
• Category: Thiophenes
• Molecular Weight: 176.24g/mol
• Molecular Formula: C10H8OS
• Synonyms: 2-Acetylbenzo[b]thiophene; 1-(1-benzothiophen-2-yl)ethanone
• IUPAC Name: 1-(1-benzothiophen-2-yl)ethanone
• SMILES: CC(=O)C1=CC2=CC=CC=C2S1
• InChI: InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
• InChI Key: SGSGCQGCVKWRNM-UHFFFAOYSA-N
• Boiling Point: 304.5 °C/760mmHg
• Flash Point: 138°C
• Density: 1.219 g/cm³ at 25 °C(lit.)
• Complexity: 190
• Covalently-Bonded Unit Count: 1
• EC Number: 245-177-7
• Exact Mass: 176.029586g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 176.029586g/mol
• Rotatable Bond Count: 1
• XLogP3: 3

Custom Q&A

What is the PubChem CID for 2-Acetylbenzothiophene?

PubChem CID = 89805

What is the molecular formula of 2-Acetylbenzothiophene?

Molecular Formula = C10H8OS

What are some synonyms for 2-Acetylbenzothiophene?

Synonyms = 2-Acetylbenzo[b]thiophene, 1-(benzo[b]thiophen-2-yl)ethanone, 1-Benzo[b]thiophen-2-yl-ethanone

What is the molecular weight of 2-Acetylbenzothiophene?

Molecular Weight = 176.24 g/mol

What is the IUPAC name of 2-Acetylbenzothiophene?

IUPAC Name = 1-(1-benzothiophen-2-yl)ethanone

What is the InChI of 2-Acetylbenzothiophene?

InChI = InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

What is the InChIKey of 2-Acetylbenzothiophene?

InChIKey = SGSGCQGCVKWRNM-UHFFFAOYSA-N

What is the canonical SMILES of 2-Acetylbenzothiophene?

Canonical SMILES = CC(=O)C1=CC2=CC=CC=C2S1

What is the CAS number of 2-Acetylbenzothiophene?

CAS number = 22720-75-8

Is 2-Acetylbenzothiophene a canonicalized compound?

Yes, the compound is canonicalized according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 50779-55-0

• 22720-75-8

Reference: [1]Journal of Organic Chemistry,1958,vol. 23,p. 1024