3-(Difluoromethoxy)benzaldehyde

• CAS: 85684-61-3
• Catalog Number: ACM85684613
• Category: Other Products
• Molecular Weight: 172.13
• Molecular Formula: C₈H₆F₂O₂
• Synonyms: 3-(DIFLUOROMETHOXY)BENZALDEHYDE;3-(Difluoromethoxy)benzaldehyde 98%;3-(Difluoromethoxy)benzaldehyde98%;1-(Difluoromethoxy)-3-formylbenzene;Benzaldehyde,3-(difluoroMethoxy)-
• Boiling Point: 80-90°C/0.3mm
• Flash Point: 107°C
• Density: 1.300
• Hazard Statements: Xi
• Safety Description: 26-36
• Supplemental Hazard Statements: H315-H319-H335
• Symbol: GHS07

Custom Q&A

What is the molecular formula of 3-(Difluoromethoxy)benzaldehyde?

The molecular formula of 3-(Difluoromethoxy)benzaldehyde is C8H6F2O2.

When was the PubChem CID for 3-(Difluoromethoxy)benzaldehyde created?

The PubChem CID for 3-(Difluoromethoxy)benzaldehyde was created on 2005-07-19.

What is the InChIKey of 3-(Difluoromethoxy)benzaldehyde?

The InChIKey of 3-(Difluoromethoxy)benzaldehyde is HFIUSWPRDIPIPN-UHFFFAOYSA-N.

How many hydrogen bond acceptors does 3-(Difluoromethoxy)benzaldehyde have?

3-(Difluoromethoxy)benzaldehyde has 4 hydrogen bond acceptors.

What is the topological polar surface area of 3-(Difluoromethoxy)benzaldehyde?

The topological polar surface area of 3-(Difluoromethoxy)benzaldehyde is 26.3 Ų.

Is 3-(Difluoromethoxy)benzaldehyde a canonicalized compound?

Yes, 3-(Difluoromethoxy)benzaldehyde is a canonicalized compound.

What is the complexity value of 3-(Difluoromethoxy)benzaldehyde?

The complexity value of 3-(Difluoromethoxy)benzaldehyde is 150.

How many rotatable bonds does 3-(Difluoromethoxy)benzaldehyde have?

3-(Difluoromethoxy)benzaldehyde has 3 rotatable bonds.

What is the exact mass of 3-(Difluoromethoxy)benzaldehyde?

The exact mass of 3-(Difluoromethoxy)benzaldehyde is 172.03358575 g/mol.

What is the Isotope Atom Count of 3-(Difluoromethoxy)benzaldehyde?

The Isotope Atom Count of 3-(Difluoromethoxy)benzaldehyde is 0.

Synthetic Use

Upstream Synthesis Route 1

• 1895-39-2
• 100-83-4

• 85684-61-3

Reference: [1] Patent: WO2014/127042, 2014, A1, . Location in patent: Paragraph 0471

Upstream Synthesis Route 2

• 125903-81-3

• 85684-61-3

Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241

Upstream Synthesis Route 3

• 1895-39-2
• 188554-13-4

• 85684-61-3

Reference: [1] Patent: WO2011/159553, 2011, A1, . Location in patent: Page/Page column 30-31

Upstream Synthesis Route 4

• 125903-81-3

• 85684-61-3

Reference: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1230 - 1241

Downstream Synthesis Route 1

• 85684-61-3

• 97603-92-4

Reference: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1230 - 1241
[2]Angewandte Chemie - International Edition,2019,vol. 58,p. 13421 - 13426
Angew. Chem.,2019,vol. 131,p. 13555 - 13560,6

Downstream Synthesis Route 2

• 85684-61-3
• 109-77-3

• 328108-08-3

Reference: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2045 - 2053

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