1-(2-Isothiocyanatoethyl)-4-methoxybenzene

• CAS: 17427-37-1
• Catalog Number: ACM17427371
• Category: Ethers
• Molecular Weight: 193.27
• Molecular Formula: C₁₀H₁₀O₅
• Synonyms: Ambnee4014135, MolPort-002-462-737, ZINC03276930, HMS1786E08, CID2392401, 17427-37-1
• IUPAC Name: 1-(2-isothiocyanatoethyl)-4-methoxybenzene
• InChI Key: JIZVGEJTLPEYLM-UHFFFAOYSA-N
• Boiling Point: 323ºC at 760 mmHg
• Flash Point: 149.2ºC
• Density: 1.05 g/cm³
• Exact Mass: 193.05600
• Hazard Statements: H302
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• RIDADR: NONH for all modes of transport
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C10H11NOS.

What is another name for the compound?

Another name for the compound is 1-(2-isothiocyanatoethyl)-4-methoxybenzene.

What is the molecular weight of the compound?

The molecular weight of the compound is 193.27 g/mol.

When was the compound created and last modified?

The compound was created on July 15, 2005, and last modified on November 25, 2023.

What is the InChIKey of the compound?

The InChIKey of the compound is JIZVGEJTLPEYLM-UHFFFAOYSA-N.

How many hydrogen bond acceptors does the compound have?

The compound has 3 hydrogen bond acceptors.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 53.7 Ų.

How many heavy atoms does the compound contain?

The compound contains 13 heavy atoms.

Does the compound have any defined atom stereocenters?

No, the compound does not have any defined atom stereocenters.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Downstream Synthesis Route 1

• 17427-37-1
• 141-43-5

• 143543-81-1

Reference: [1]Hirashima, Akinori; Yoshii, Yutaka; Eto, Morifusa
[Bioscience, Biotechnology and Biochemistry, 1992, vol. 56, # 7, p. 1062 - 1065]

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