(6-Bromo-1,3-benzodioxol-5-yl)acetic acid

Base Information

• Chemical Name: (6-Bromo-1,3-benzodioxol-5-yl)acetic acid
• CAS No.: 5470-14-4
• Molecular Formula: C9H7 Br O4
• Molecular Weight: 259.056
• European Community (EC) Number: 827-764-5
• NSC Number: 26263
• DSSTox Substance ID: DTXSID10282512
• Wikidata: Q82016803
• Mol file: 5470-14-4.mol

Synonyms:5470-14-4;(6-bromo-1,3-benzodioxol-5-yl)acetic acid;2-(6-bromo-1,3-benzodioxol-5-yl)acetic acid;2-(6-bromobenzo[d][1,3]dioxol-5-yl)acetic acid;2-(6-Bromo-1,3-dioxaindan-5-yl)acetic acid;2-(6-bromo-2H-1,3-benzodioxol-5-yl)acetic acid;NSC26263;1,3-Benzodioxole-5-acetic acid, 6-bromo-;(6-Bromo-benzo[1,3]dioxol-5-yl)-acetic acid;DTXSID10282512;MFCD00835590;NSC-26263;AKOS015994813;(6-Bromobenzo1,3dioxol-5-yl)acetic acid;CS-0238702;EN300-1996367;2-(6-bromobenzo[d][1,3]dioxol-5-yl)aceticacid;J-501652;(6-BROMO-2H-1,3-BENZODIOXOL-5-YL)ACETIC ACID;Z1269170245

Chemical Property of (6-Bromo-1,3-benzodioxol-5-yl)acetic acid

Chemical Property:

• Vapor Pressure: 8.79E-07mmHg at 25°C
• Boiling Point: 390°C at 760 mmHg
• Flash Point: 189.7°C
• PSA: 55.76000
• Density: 1.795g/cm³
• LogP: 1.80490
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 257.95277
• Heavy Atom Count: 14
• Complexity: 233

Purity/Quality:

99%,98%, ^*data from raw suppliers

(6-Bromo-1,3-benzodioxol-5-yl)acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)CC(=O)O)Br

Technology Process of (6-Bromo-1,3-benzodioxol-5-yl)acetic acid

There total 12 articles about (6-Bromo-1,3-benzodioxol-5-yl)acetic acid 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: 99.0%

1,3-benzodioxole-5-acetic acid (2861-28-1) → (6-bromobenzo[1,3]dioxol-5-yl)acetic acid (5470-14-4)

Guidance literature:

With bromine; In chloroform; at 20 ℃; for 2h;

DOI:10.1002/anie.202005151

Reference yield: 78.0%

2-(5-bromobenzo[d][1,3]dioxol-6-yl)acetonitrile (5434-50-4) → (6-bromobenzo[1,3]dioxol-5-yl)acetic acid (5470-14-4)

Guidance literature:

2-(5-bromobenzo[d][1,3]dioxol-6-yl)acetonitrile; With water; sodium hydroxide; In ethanol; for 18h; Reflux;

With hydrogenchloride; In ethanol; pH=2;

DOI:10.1055/s-0030-1260328

Reference yield:

2-{5-bromobenzo[d][1,3]dioxol-6-yl}acetaldehyde (889115-21-3) → (6-bromobenzo[1,3]dioxol-5-yl)acetic acid (5470-14-4)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In tetrahydrofuran; water; at 20 ℃; for 0.5h;

upstream raw materials:

2-(5-bromobenzo[d][1,3]dioxol-6-yl)acetonitrile

(6-bromo-benzo[1,3]dioxol-5-yl)-pyruvic acid

1,3-benzodioxole-5-acetic acid

6-bromopiperonyl alcohol

Downstream raw materials:

2-(6-bromo-benzo[1,3]dioxol-5-yl)-3t-(2-methoxy-6-nitro-phenyl)-acrylic acid

2-(6-bromo-benzo[1,3]dioxol-5-yl)-3t-(2-nitro-phenyl)-acrylic acid

methyl (6-bromobenzo<1,3>dioxol-5-yl)acetate

2-(5-bromobenzo[1,3]dioxol-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide