Benzo[b]thiophene-2-carbonyl chloride

• CAS: 39827-11-7
• Catalog Number: ACM39827117
• Category: Thiophenes
• Molecular Weight: 196.65g/mol
• Molecular Formula: C9H5ClOS
• Synonyms: Thianaphthene-2-carbonyl chloride;1-Benzothiophene-2-carbonyl chloride
• IUPAC Name: 1-benzothiophene-2-carbonyl chloride
• Canonical SMILES: C1=CC=C2C(=C1)C=C(S2)C(=O)Cl
• InChI: InChI=1S/C9H5ClOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• InChI Key: DNGLRCHMGDDHNC-UHFFFAOYSA-N
• Boiling Point: 176°C/17mmHg(lit.)
• Melting Point: 85-86°C
• Appearance: White Crystal
• Complexity: 195
• Covalently-Bonded Unit Count: 1
• Exact Mass: 195.974964g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 195.974964g/mol
• Rotatable Bond Count: 1
• XLogP3: 3.8

Synthetic Use

Upstream Synthesis Route 1

• 6314-28-9

• 39827-11-7

Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 11, p. 3764 - 3767

Upstream Synthesis Route 2

• 6314-28-9
• 79-37-8

• 39827-11-7

Reference: [1] Patent: US2002/45749, 2002, A1,

Upstream Synthesis Route 3

• 6314-28-9
• 79-37-8
• 80474-99-3

• 39827-11-7
• 112855-75-1

Reference: [1] Patent: US4857513, 1989, A,

Upstream Synthesis Route 4

• 6314-28-9

• 39827-11-7

Reference: [1]Journal of the American Chemical Society,2011,vol. 133,p. 3764 - 3767

Downstream Synthesis Route 1

• 39827-11-7
• 56613-80-0

• 541549-92-2

Reference: [1]Current Patent Assignee: UNIVERSITY OF CALIFORNIA - WO2022/32179, 2022, A1
Location in patent: Paragraph 0413; 0421; 0425
[2]Voituriez, Arnaud; Schulz, Emmanuelle
[Tetrahedron Asymmetry, 2003, vol. 14, # 3, p. 339 - 346]

* For details of the synthesis route, please refer to the original source to ensure accuracy.