1,3-Benzodioxole-4-carbonylchloride

Base Information

• Chemical Name: 1,3-Benzodioxole-4-carbonylchloride
• CAS No.: 66411-55-0
• Molecular Formula: C8H5ClO3
• Molecular Weight: 184.579
• Hs Code.: 2932999099
• European Community (EC) Number: 860-656-6
• DSSTox Substance ID: DTXSID30496553
• Wikidata: Q72445427
• Mol file: 66411-55-0.mol

Synonyms:66411-55-0;1,3-Benzodioxole-4-carbonylchloride;1,3-BENZODIOXOLE-4-CARBONYL CHLORIDE;Benzo[d][1,3]dioxole-4-carbonyl chloride;1,3-Benzodioxole4-Carbonylchloride;2H-1,3-BENZODIOXOLE-4-CARBONYL CHLORIDE;SCHEMBL341608;DTXSID30496553;1,3-dioxaindane-4-carbonyl chloride;MFCD13174065;3-Methyl-5-nitrophenylsulfonylchloride;AKOS015848437;AS-30745;Benzo[d][1,3]dioxole-4-carbonylchloride;FT-0647237;EN300-7399905

Chemical Property of 1,3-Benzodioxole-4-carbonylchloride

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 112-114℃
• Boiling Point: 285.479oC at 760 mmHg
• Flash Point: 132.332oC
• PSA: 35.53000
• Density: 1.453g/cm3
• LogP: 1.79430
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 183.9927217
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

1,3-Benzodioxole-4-carbonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=CC=CC(=C2O1)C(=O)Cl

Technology Process of 1,3-Benzodioxole-4-carbonylchloride

There total 6 articles about 1,3-Benzodioxole-4-carbonylchloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

benzo[1,3]dioxole-4-carboxylic acid (5768-39-8) → 2,3-(Methylenedioxy)benzoyl chloride (66411-55-0)

Guidance literature:

With thionyl chloride;

Reference yield:

2,3-Dihydroxybenzoic acid (303-38-8) → 2,3-(Methylenedioxy)benzoyl chloride (66411-55-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous-alcoholic KOH-solution; hydrogen stream

2: thionyl chloride

With potassium hydroxide; thionyl chloride; hydrogen;

Reference yield:

methyl-2,3-dihydroxybenzoate (2411-83-8) → 2,3-(Methylenedioxy)benzoyl chloride (66411-55-0)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / N,N-dimethyl-formamide / 5 h / 60 °C

2: sodium hydroxide / water / 3 h / Reflux

3: thionyl chloride / 2 h / Reflux

With thionyl chloride; potassium carbonate; sodium hydroxide; In water; N,N-dimethyl-formamide;

DOI:10.1021/jf104196t

upstream raw materials:

benzo[1,3]dioxole-4-carboxylic acid

2,3-Dihydroxybenzoic acid

2,3-dimethoxybenzoic acid

2,3-dimethyoxybenzaldehyde

Downstream raw materials:

NU 1034

N⁴-Benzyl-N¹,N⁸-bis<2,3-(methylenedioxy)benzoyl>spermidine hydrochloride

benzo[1,3]dioxol-4-yl-methanol

C₂₁H₂₄N₂O₄