5-Nitro-2-(phenoxymethyl)benzoic acid

Base Information

• Chemical Name: 5-Nitro-2-(phenoxymethyl)benzoic acid
• CAS No.: 129229-78-3
• Molecular Formula: C14H11NO5
• Molecular Weight: 273.245
• DSSTox Substance ID: DTXSID20561623
• Wikidata: Q82445462

Synonyms:5-Nitro-2-(phenoxymethyl)benzoic acid;129229-78-3;DTXSID20561623;5-Nitro-2-phenoxymethyl-benzoic acid

Chemical Property of 5-Nitro-2-(phenoxymethyl)benzoic acid

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 273.06372245
• Heavy Atom Count: 20
• Complexity: 348

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

Technology Process of 5-Nitro-2-(phenoxymethyl)benzoic acid

There total 4 articles about 5-Nitro-2-(phenoxymethyl)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: 82.0%

2-phenoxymethyl-5-nitrobenzoic acid methyl ester (129229-77-2) → 2-phenoxymethyl-5-nitrobenzoic acid (129229-78-3)

Guidance literature:

With potassium hydroxide; In methanol; for 4h; Ambient temperature;

DOI:10.1016/0223-5234(91)90119-8

Reference yield:

methyl 2-methyl-5-nitrobenzoate (77324-87-9) → 2-phenoxymethyl-5-nitrobenzoic acid (129229-78-3)

Guidance literature:

Multi-step reaction with 3 steps

1: N-bromosuccinimide (NBS), benzoyl peroxide / CCl₄ / 20 h / Heating

2: NaOH, tricaprylmethylammonium chloride / CH₂Cl₂; H₂O / 5 h / Ambient temperature

3: 82 percent / aq. 4 N KOH / methanol / 4 h / Ambient temperature

With potassium hydroxide; sodium hydroxide; N-Bromosuccinimide; Perbenzoic acid; Aliquat 336; In methanol; tetrachloromethane; dichloromethane; water;

DOI:10.1016/0223-5234(91)90119-8

Reference yield:

methyl 2-(bromomethyl)-5-nitrobenzoate (90725-68-1) → 2-phenoxymethyl-5-nitrobenzoic acid (129229-78-3)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH, tricaprylmethylammonium chloride / CH₂Cl₂; H₂O / 5 h / Ambient temperature

2: 82 percent / aq. 4 N KOH / methanol / 4 h / Ambient temperature

With potassium hydroxide; sodium hydroxide; Aliquat 336; In methanol; dichloromethane; water;

DOI:10.1016/0223-5234(91)90119-8

upstream raw materials:

2-phenoxymethyl-5-nitrobenzoic acid methyl ester

5-nitro-o-toluic acid

methyl 2-methyl-5-nitrobenzoate

methyl 2-(bromomethyl)-5-nitrobenzoate

Downstream raw materials:

(2-{2-[2-(5-Amino-2-phenoxymethyl-benzoylamino)-acetylamino]-acetylamino}-acetylamino)-acetic acid ethyl ester

(S)-4-Benzyl-20-chloromethyl-2,5,8,11,14,17-hexaaza-bicyclo[17.3.1]tricosa-1⁽²³⁾,19,21-triene-3,6,9,12,15,18-hexaone

(S)-4-Benzyl-20-bromomethyl-2,5,8,11,14,17-hexaaza-bicyclo[17.3.1]tricosa-1⁽²³⁾,19,21-triene-3,6,9,12,15,18-hexaone

(S)-4-Benzyl-20-hydroxymethyl-2,5,8,11,14,17-hexaaza-bicyclo[17.3.1]tricosa-1⁽²³⁾,19,21-triene-3,6,9,12,15,18-hexaone

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