Benzo[b]thiophen-2-ylmethanol

• CAS: 17890-56-1
• Catalog Number: ACM17890561
• Category: Thiophenes
• Molecular Weight: 164.23g/mol
• Molecular Formula: C9H8OS
• Synonyms: 2-(Hydroxymethyl)benzo[b]thiophene;1-benzothiophen-2-ylmethanol
• IUPAC Name: 1-benzothiophen-2-ylmethanol
• Canonical SMILES: C1=CC=C2C(=C1)C=C(S2)CO
• InChI: InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
• InChI Key: SUHKSQTXXZQEBH-UHFFFAOYSA-N
• Melting Point: 98-101°C
• Appearance: White Crystal
• Complexity: 138
• Covalently-Bonded Unit Count: 1
• Exact Mass: 164.029586g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 11
• Monoisotopic Mass: 164.029586g/mol
• Rotatable Bond Count: 1
• XLogP3: 2.1

Custom Q&A

What is the molecular formula of Benzo[b]thiophen-2-ylmethanol?

The molecular formula of Benzo[b]thiophen-2-ylmethanol is C9H8OS.

When was Benzo[b]thiophen-2-ylmethanol first created in the database?

Benzo[b]thiophen-2-ylmethanol was first created in the database on July 19, 2005.

What is the molecular weight of Benzo[b]thiophen-2-ylmethanol?

The molecular weight of Benzo[b]thiophen-2-ylmethanol is 164.23 g/mol.

What are some synonyms for Benzo[b]thiophen-2-ylmethanol?

Some synonyms for Benzo[b]thiophen-2-ylmethanol include 17890-56-1, 2-(Hydroxymethyl)benzo[b]thiophene, and benzo[b]thiophene-2-methanol.

What is the InChI key for Benzo[b]thiophen-2-ylmethanol?

The InChI key for Benzo[b]thiophen-2-ylmethanol is SUHKSQTXXZQEBH-UHFFFAOYSA-N.

How many hydrogen bond donor counts does Benzo[b]thiophen-2-ylmethanol have?

Benzo[b]thiophen-2-ylmethanol has 1 hydrogen bond donor count.

What is the topological polar surface area of Benzo[b]thiophen-2-ylmethanol?

The topological polar surface area of Benzo[b]thiophen-2-ylmethanol is 48.5 Å2.

How many rotatable bond counts does Benzo[b]thiophen-2-ylmethanol have?

Benzo[b]thiophen-2-ylmethanol has 1 rotatable bond count.

Is Benzo[b]thiophen-2-ylmethanol considered a canonicalized compound?

Yes, Benzo[b]thiophen-2-ylmethanol is considered a canonicalized compound.

What is the complexity value of Benzo[b]thiophen-2-ylmethanol?

The complexity value of Benzo[b]thiophen-2-ylmethanol is 138.

Synthetic Use

Upstream Synthesis Route 1

• 17890-55-0

• 17890-56-1

Reference: [1] Patent: US2003/109570, 2003, A1,

Upstream Synthesis Route 2

• 3541-37-5

• 17890-56-1

Reference: [1] Organic Letters, 2013, vol. 15, # 9, p. 2278 - 2281

Upstream Synthesis Route 3

• 50-00-0
• 95-15-8

• 17890-56-1

Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 2856,2858
[2] Journal of Organic Chemistry, 1999, vol. 64, # 12, p. 4324 - 4338
[3] Patent: WO2003/101994, 2003, A1, . Location in patent: Page 79

Upstream Synthesis Route 4

• 6314-28-9

• 17890-56-1

Reference: [1]Journal of the American Chemical Society,1949,vol. 71,p. 2856,2858
[2]Patent: US2006/111430,2006,A1 .Location in patent: Page/Page column 21

Downstream Synthesis Route 1

• 17890-56-1
• 123-08-0

• 570423-89-1

Reference: [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 1211 - 1214

Downstream Synthesis Route 2

• 17890-56-1
• 74-88-4

• 35813-69-5

Reference: [1]Chemistry of Heterocyclic Compounds,1992,vol. 28,p. 1152 - 1154
Khimiya Geterotsiklicheskikh Soedinenii,1992,p. 1354 - 1356

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