2,4-Difluorothiophenol

• CAS: 1996-44-7
• Catalog Number: ACM1996447
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 146.16
• Molecular Formula: C₇H₈BrClFN
• Synonyms: ZINC00163161, CID6932959, 1996-44-7
• IUPAC Name: 2,4-difluorobenzenethiolate
• Canonical SMILES: C1=CC(=C(C=C1F)F)S
• InChI Key: BICHBFCGCJNCAT-UHFFFAOYSA-M
• Boiling Point: 59ºC (20 mmHg)
• Flash Point: 121 °F
• Density: 1.29
• Appearance: Clear colourless liquid
• Exact Mass: 146.00000
• Hazard Statements: H301
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Packing Group: III
• RIDADR: NONH for all modes of transport
• Safety Description: S16-S23-S26-S36/37/39
• Symbol: GHS06
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 2,4-Difluorothiophenol?

The molecular formula is C6H4F2S.

When was this compound created and modified?

It was created on July 19, 2005, and modified on December 23, 2023.

What are some synonyms for 2,4-Difluorothiophenol?

Some synonyms include 2,4-Difluorobenzenethiol, 2,4-Difluorothiophenol, and Benzenethiol, 2,4-difluoro.

What is the molecular weight of 2,4-Difluorothiophenol?

The molecular weight is 146.16 g/mol.

What is the InChIKey for this compound?

The InChIKey is BICHBFCGCJNCAT-UHFFFAOYSA-N.

How many hydrogen bond donor counts does 2,4-Difluorothiophenol have?

It has one hydrogen bond donor count.

What is the exact mass of this compound?

The exact mass is 146.00017763 g/mol.

Does 2,4-Difluorothiophenol have any defined atom stereocenters?

No, it does not have any defined atom stereocenters.

What is the topological polar surface area of this compound?

The topological polar surface area is 1?2.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 367-25-9

• 1996-44-7

Reference: [1]Chemische Berichte,1964,vol. 97,p. 735 - 740

Downstream Synthesis Route 1

• 42456-75-7
• 1996-44-7

• 1247819-59-5

Reference: [1] Medicinal Chemistry letters, 2012, vol. 3, # 10, p. 789 - 792,4
[2] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 10, p. 789 - 792
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 4, p. 845 - 849

Downstream Synthesis Route 2

• 1996-44-7

• 13918-92-8

Reference: [1] Green Chemistry, 2017, vol. 19, # 9, p. 2286 - 2295

Downstream Synthesis Route 3

• 1996-44-7

• 13656-60-5

Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 29, p. 6951 - 6954

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