3-(Bromomethyl)-5-chloro benzo[b]thiophene

• CAS: 1198-51-2
• Catalog Number: ACM1198512
• Category: Thiophenes
• Molecular Weight: 261.57g/mol
• Molecular Formula: C9H6BrClS
• Synonyms: 3-(Bromomethyl)-5-chloro-1-benzothiophene; Benzo[b]thiophene, 3-(bromomethyl)-5-chloro-
• IUPAC Name: 3-(bromomethyl)-5-chloro-1-benzothiophene
• Canonical SMILES: C1=CC2=C(C=C1Cl)C(=CS2)CBr
• InChI: InChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
• InChI Key: FKQSFVITUNJLCY-UHFFFAOYSA-N
• Boiling Point: 345.5 °C/760mmHg
• Melting Point: 129-130 °C(lit.)
• Flash Point: 162.8°C
• Density: 1.693 g/cm³ at 25 °C(lit.)
• Complexity: 165
• Covalently-Bonded Unit Count: 1
• Exact Mass: 259.90621g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 259.90621g/mol
• Rotatable Bond Count: 1
• XLogP3: 4.1

Synthetic Use

Upstream Synthesis Route 1

• 19404-18-3

• 1198-51-2

Reference: [1] Magnetic Resonance in Chemistry, 1985, vol. 23, # 10, p. 814 - 821

Upstream Synthesis Route 2

• 25784-83-2

• 1198-51-2

Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 12, p. 1886 - 1896

Upstream Synthesis Route 3

• 106-54-7

• 1198-51-2

Reference: [1] Magnetic Resonance in Chemistry, 1985, vol. 23, # 10, p. 814 - 821

Upstream Synthesis Route 4

• 19404-18-3

• 1198-51-2

Reference: [1]Magnetic Resonance in Chemistry,1985,vol. 23,p. 814 - 821

Downstream Synthesis Route 1

• 1198-51-2
• 216873-06-2

• 130219-85-1
• 130219-85-1

Reference: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 65 - 73

Downstream Synthesis Route 2

• 1198-51-2
• 64211-06-9

• 99592-43-5

Reference: [1]European Journal of Medicinal Chemistry,1986,vol. 21,p. 329 - 332

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