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Merck
CN

136883

4-Methyl-3,5-dinitrobenzoic acid

98%

Synonym(s):

3,5-Dinitro-4-methylbenzoic acid, 3,5-Dinitro-p-toluic acid

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About This Item

Linear Formula:
(O2N)2C6H2(CH3)CO2H
CAS Number:
16533-71-4
Molecular Weight:
226.14
Beilstein:
2507949
EC Number:
240-603-8
MDL number:
MFCD00007175
UNSPSC Code:
12352100
PubChem Substance ID:
24848299
NACRES:
NA.22

Key Documents

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Quality Level

100

Assay

98%

form

solid

mp

155-158 °C (lit.)

solubility

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

functional group

carboxylic acid
nitro

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.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
00416EJ
03221HG
02421LU

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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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