126120-85-2

Basic information

• Product Name: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid
• Synonyms: BUTTPARK 29\02-68;2,2-DIFLUORO-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID;RARECHEM AL BE 0476;2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid, 97+%;2,2-Difluorobenzo[d][1,3]dioxole-4-carboxylic acid;2,3-(Difluoromethylenedioxy)benzoic acid, 4-Carboxy-2,2-difluoro-1,3-benzodioxole;2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid 97%
• CAS NO: 126120-85-2
• Molecular Formula: C₈H₄F₂O₄
• Molecular Weight: 202.11
• Mol File: 126120-85-2.mol
• Article Data: 2

Chemical Properties

• Melting Point: 202-205°C
• Boiling Point: 260.8 °C at 760 mmHg
• Flash Point: 111.5 °C
• Appearance: /
• Density: 1.66 g/cm³
• Vapor Pressure: 0.0061mmHg at 25°C
• Refractive Index: 1.561
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 3.49±0.40(Predicted)
• BRN: 7292629
• CAS DataBase Reference: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid(126120-85-2)
• EPA Substance Registry System: 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid(126120-85-2)

Safety Data

• Hazard Codes: Xi,N,Xn
• Statements: 36/37/38-50-41-22
• Safety Statements: 26-36-61-39
• RIDADR: UN 3077 9 / PGIII
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 126120-85-2(Hazardous Substances Data)

Usage

Chemical Properties

Solid

InChI:InChI=1/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)

Upstream product

• 1583-59-1 2,2-difluoro-1,3-benzodioxole 
• 124-38-9 carbon dioxide 

Downstream Products

• 531508-32-4 methyl 2,2-difluoro-1,3-benzodioxole-4-carboxylate 
• 143096-86-0 2,2-difluoro-1,3-benzodioxole-4-carbonyl chloride 
• 161886-18-6 2,2-difluoro-1,3-benzodioxol-4-carbonitrile 
• 106876-54-4 2,2-difluoro-1,3-benzodioxol-4-ylamine 
• 531508-46-0 (2,2-difluorobenzo[d][1,3]dioxol-4-yl)methanamine 
• 162506-37-8 2,2-difluoro-7-methylsulphenyl-1,3-benzodioxol-4-oyl chloride 
• 1404097-46-6 4-(1-(2,2-difluorobenzo[d][1,3]dioxole-4-carbonyl)piperidin-4-yloxy)-3-fluorobenzaldehyde 
• 1637586-83-4 C₂₀H₁₉F₂N₃O₅ 

Relevant articles and documents

2-, 3-, and 4-(Trifluoromethoxy)phenyllithiums: Versatile intermediates offering access to a variety of new organofluorine compounds

Consecutive treatment of (trifluoromethoxy)benzene with sec-butyllithium and electrophilic reagents affords previously inaccessible ortho-substituted derivatives in generally excellent yields. 2-(Trifluoromethoxy)phenyllithium acts as the key intermediate. The 3- and 4-isomers can readily be generated from the corresponding 3- and 4-bromo precursors by halogen-metal interconversion with butyllithium or tertbutyllithium. Upon trapping of the 2-, 3- and 4-(trifluoromethoxy)phenyllithiums with 11 different electrophiles the expected products were formed in generally high yields. Only the attempted nucleophilic addition of 2-(trifluoromethoxy)phenyllithium to oxirane did not succeed. This failure is tentatively attributed to a lowering of the nucleophilicity by fluorine-lithium interactions. Conformationally restricted analogs - i.e., 2,2-difluoro-1,3-benzodioxol-4-phenyllithium and its 5-fluoro- and 5-bromo-substituted congeners - did indeed react smoothly with oxirane, affording the adducts in ordinary yields.