136883

Sigma-Aldrich

4-Methyl-3,5-dinitrobenzoic acid

98%

Synonym(s):
3,5-Dinitro-p-toluic acid, 3,5-Dinitro-4-methylbenzoic acid
Linear Formula:
(O2N)2C6H2(CH3)CO2H
CAS Number:
Molecular Weight:
226.14
Beilstein/REAXYS Number:
2507949
EC Number:
MDL number:
PubChem Substance ID:
Pricing and availability is not currently available.

Quality Level

assay

98%

mp

155-158 °C (lit.)

solubility

methanol: soluble 250 mg/10 mL, clear, faintly yellow to yellow

SMILES string

Cc1c(cc(cc1[N+]([O-])=O)C(O)=O)[N+]([O-])=O

InChI

1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChI key

LZWWZQXBKVZKIP-UHFFFAOYSA-N

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Application

4-Methyl-3,5-dinitrobenzoic acid was used in characterization of the range of highly polar nitroaromatic compounds in water samples from a trinitrotoluene-contaminated waste disposal site. It was used as starting reagent for the asymmetric synthesis of the benzazocine core of FR900482.

Packaging

25 g in poly bottle

Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

Precautionary Statements

Target Organs

Respiratory system

Personal Protective Equipment

dust mask type N95 (US),Eyeshields,Gloves

RIDADR

NONH for all modes of transport

WGK Germany

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Alfred Preiss et al.
Analytical and bioanalytical chemistry, 389(6), 1979-1988 (2007-10-12)
Leachate and ground water samples from a trinitrotoluene-contaminated waste disposal site near a former ammunitions plant in Stadtallendorf, Germany, were analyzed by liquid chromatography (LC)-mass spectrometry (MS) and LC-NMR hyphenated techniques to comprehensively characterize the range of highly polar nitroaromatic...
Barry M Trost et al.
Organic letters, 6(11), 1745-1748 (2004-05-21)
An asymmetric synthesis of the benzazocine core of FR900482 has been achieved in 15 steps from 3,5-dinitro-p-toluic acid. Key features of the synthesis include an enantioselective N-methylephedrine-mediated zinc acetylide addition to a highly enolizable arylacetaldehyde and a novel Pd-catalyzed carbonylative...

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