4-Bromo-3-methyl-2-nitrophenol

Base Information

• Chemical Name: 4-Bromo-3-methyl-2-nitrophenol
• CAS No.: 85598-12-5
• Molecular Formula: C7H6BrNO3
• Molecular Weight: 232.034
• Hs Code.: 2908999090
• European Community (EC) Number: 887-892-2
• DSSTox Substance ID: DTXSID40517783
• Nikkaji Number: J1.672.001A
• Wikidata: Q82379962
• Mol file: 85598-12-5.mol

Synonyms:4-Bromo-3-methyl-2-nitrophenol;85598-12-5;MFCD17016113;2-Nitro-3-methyl-4-bromophenol;4-bromo-3-methyl-2-nitro-phenol;SCHEMBL594277;SCHEMBL13868758;DTXSID40517783;HXNNJFUSAYWUFT-UHFFFAOYSA-N;AKOS016001981;PB11262;AS-42576;SY100546;CS-0050984;FT-0705343;EN300-208377;A863528

Chemical Property of 4-Bromo-3-methyl-2-nitrophenol

Chemical Property:

• Melting Point: 79-81 °C(Solv: cyclohexane (110-82-7))
• Boiling Point: 272.3±35.0 °C(Predicted)
• PKA: 6.11±0.20(Predicted)
• PSA: 66.05000
• Density: 1.755±0.06 g/cm3(Predicted)
• LogP: 2.89450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 230.95311
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-3-methyl-2-nitrophenol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1[N+](=O)[O-])O)Br

Technology Process of 4-Bromo-3-methyl-2-nitrophenol

There total 5 articles about 4-Bromo-3-methyl-2-nitrophenol 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:

4-bromo-3-methylphenol (14472-14-1) → 4-bromo-3-methyl-2-nitro-phenol (85598-12-5)

Guidance literature:

With nitric acid; acetic acid; In water;

Reference yield:

3-methyl-phenol (108-39-4) → 4-bromo-3-methyl-2-nitro-phenol (85598-12-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: H₂SO₄ (98 percent) / 26 h / 20 °C

1.2: 59 percent / HNO₃; H₂SO₄ / 2 h / 0 °C

2.1: 98 percent / Br₂ / acetic acid / 6 h

With sulfuric acid; bromine; In acetic acid;

DOI:10.1016/S0040-4039(01)02331-0

Reference yield:

5-bromo-2-hydroxy-4-methylbenzoic acid (6623-35-4) → 4-bromo-3-methyl-2-nitro-phenol (85598-12-5)

Guidance literature:

With acetic acid; beim Nitrieren;

upstream raw materials:

5-bromo-2-hydroxy-4-methylbenzoic acid

acetic acid

3-methyl-phenol

2-hydroxy-p-toluic acid

Downstream raw materials:

1-bromo-4-methoxy-2-methyl-3-nitro-benzene

4-bromo-7-methoxy-1H-indole

1-bromo-3-[7-methoxy-1-(toluene-4-sulfonyl)-1H-indol-4-yl]-butan-2-one

1-hydroxy-3-[7-methoxy-1-(toluene-4-sulfonyl)-1H-indol-4-yl]-butan-2-one