3-Methylbenzo[b]thiophene

• CAS: 1455-18-1
• Catalog Number: ACM1455181
• Category: Thiophenes
• Molecular Weight: 148.22
• Molecular Formula: C9H8S
• Synonyms: Methylbenzobthiophene; 3-Methylthianaphthene; 3-methyl-1-benzothiophene
• IUPAC Name: 3-methyl-1-benzothiophene
• SMILES: CC1=CSC2=CC=CC=C12
• InChI: InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
• InChI Key: SEBRPHZZSLCDRQ-UHFFFAOYSA-N
• Boiling Point: 127 °C/25 mmHg
• Melting Point: -40 °C
• Density: 1.146 g/cm³ at 25 °C(lit.)
• Appearance: Colorless to Yellow to Orange clear liquid
• Complexity: 122
• Covalently-Bonded Unit Count: 1
• EC Number: 215-934-6
• Exact Mass: 148.034671g/mol
• Formal Charge: 0
• Hazard Statements: H302 : Harmful if swallowed.
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 10
• MDL Number: MFCD00040243
• Monoisotopic Mass: 148.034671g/mol
• NSC Number: 267241
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.
• Refractive Index: 1.62
• Rotatable Bond Count: 0
• Signal Word: Warning
• Specific Gravity: 1.1299999999999999
• UNII: 7A0P7EI9XF
• XLogP3: 3.3

Synthetic Use

Upstream Synthesis Route 1

• 3133-78-6

• 1455-18-1

Reference: [1]Lu, Pengfel; Sanchez, Carolina; Cornella, Josep; Larrosa, Igor
[Organic Letters, 2009, vol. 11, # 24, p. 5710 - 5713]
[2]Li, Zhaojie; Fu, Zhengjiang; Zhang, Haixia; Long, Jiao; Song, Yuanyuan; Cai, Hu
[New Journal of Chemistry, 2016, vol. 40, # 4, p. 3014 - 3018]
[3]Ricci
[Annali di Chimica, 1953, vol. 43, p. 323,328]

Downstream Synthesis Route 1

• 1455-18-1

• 5381-20-4

Reference: [1] RSC Advances, 2016, vol. 6, # 18, p. 14547 - 14551
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3402 - 3410

Downstream Synthesis Route 2

• 1455-18-1

• 24434-84-2

Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
[2] Organic Letters, 2013, vol. 15, # 16, p. 4194 - 4197

Downstream Synthesis Route 3

• 1455-18-1

• 1196-19-6

Reference: [1] Organic Letters, 2006, vol. 8, # 18, p. 4085 - 4088

Downstream Synthesis Route 4

• 1455-18-1

• 5381-23-7

Reference: [1]Bianchi, Gabriele; Botta, Chiara; Calcagno, Giuseppe; Etkind, Samuel I.; Nitti, Andrea; Osw, Peshawa; Pasini, Dario; Po, Riccardo; Swager, Timothy M.
[Organic Letters, 2020, vol. 22, # 8, p. 3263 - 3267]

Downstream Synthesis Route 5

• 1455-18-1

• 6406-91-3

Reference: [1]Bresciani, Giulio; Ciancaleoni, Gianluca; Crucianelli, Marcello; Gemmiti, Mario; Marchetti, Fabio; Pampaloni, Guido
[Molecular catalysis, 2021, vol. 516]

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