3,5-Bis(bromomethyl)benzoic acid

Base Information

• Chemical Name: 3,5-Bis(bromomethyl)benzoic acid
• CAS No.: 94111-75-8
• Molecular Formula: C9H8 Br2 O2
• Molecular Weight: 307.969
• Hs Code.: 2916399090
• NSC Number: 165912
• DSSTox Substance ID: DTXSID40304493
• Nikkaji Number: J940.708A
• Wikidata: Q82050431
• Mol file: 94111-75-8.mol

Synonyms:3,5-bis(bromomethyl)benzoic acid;94111-75-8;NSC165912;3,5-bis(bromomethyl)benzoate;SCHEMBL2226759;3,5-bis(bromomethyl)benzoicacid;DTXSID40304493;MFCD22492793;NSC-165912

Chemical Property of 3,5-Bis(bromomethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.78E-07mmHg at 25°C
• Boiling Point: 410.5°Cat760mmHg
• PKA: 3.96±0.10(Predicted)
• Flash Point: 202.1°C
• PSA: 37.30000
• Density: 1.913g/cm³
• LogP: 3.17460
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 307.88706
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1CBr)C(=O)O)CBr

Technology Process of 3,5-Bis(bromomethyl)benzoic acid

There total 11 articles about 3,5-Bis(bromomethyl)benzoic 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: 97.0%

3,5-Bis(brommethyl)benzoesaeure-tert-butylester (156597-80-7) → 3,5-bis(bromomethyl)benzoic acid (94111-75-8)

Guidance literature:

With formic acid; In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1002/anie.201709127

Reference yield: 90.0%

3,5-bis(hydroxylmethyl)benzoic acid (123065-60-1) → 3,5-bis(bromomethyl)benzoic acid (94111-75-8)

Guidance literature:

With phosphorus tribromide;

DOI:10.1016/S0040-4020(99)00062-9

Reference yield: 82.0%

O-mesyl-O-tetrahydropyranyltetraethylene glycol + 2-(2-{2-[2-(2-methanesulfonyloxyethoxy)ethoxy]ethoxy}ethoxy)tetrahydro-2H-pyran (145927-73-7) → azido-11-tetrahydropyranyloxy-3,6,9-trioxaundecane (145927-74-8) + 3,5-bis(bromomethyl)benzoic acid (94111-75-8)

Guidance literature:

With sodium azide; In water; N,N-dimethyl-formamide;

upstream raw materials:

3,5-dimethylbenzoic acid

3,5-bis(hydroxylmethyl)benzoic acid

1,3,5-tris-(methoxycarbonyl)benzene

3,5-bis(methoxycarbonyl)benzoic acid

Downstream raw materials:

3,5-bis(bromomethyl)benzoic acid chloride