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3,5-Dinitro-4-methylbenzoic acid

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3,5-Dinitro-4-methylbenzoic acid Basic information

Product Name:
3,5-Dinitro-4-methylbenzoic acid
Synonyms:
  • 4-METHYL-3,5-DINITROBENZOIC ACID
  • 3,5-DINITRO-4-METHYLBENZOIC ACID
  • 3,5-DINITRO-4-TOLUIC ACID
  • 3,5-DINITRO-P-TOLUIC ACID
  • 3,5-Dinitro-4-methylbenzoic acid, 3,5-Dinitro-p-toluic acid
  • 3,5-Dinitro-4-methylbenzenecarboxylic acid
  • 3,5-Dinitro-4-toluic acid,98%
  • Benzoic acid, 4-methyl-3,5-dinitro-
CAS:
16533-71-4
MF:
C8H6N2O6
MW:
226.14
EINECS:
240-603-8
Product Categories:
  • Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts
  • FINE Chemical & INTERMEDIATES
  • Acids and Derivatives
  • Carboxylic Acids
  • Phenyls & Phenyl-Het
  • Organic acids
  • Carboxylic Acids
  • Phenyls & Phenyl-Het
Mol File:
16533-71-4.mol
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3,5-Dinitro-4-methylbenzoic acid Chemical Properties

Melting point:
155-158 °C(lit.)
Boiling point:
396.3±42.0 °C(Predicted)
Density 
1.593±0.06 g/cm3(Predicted)
storage temp. 
Sealed in dry,Room Temperature
solubility 
methanol: soluble250mg/10 mL, clear, faintly yellow to yellow
pka
2.95±0.10(Predicted)
form 
Crystalline Powder
color 
Yellow
BRN 
2507949
InChI
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)
InChIKey
LZWWZQXBKVZKIP-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C1
CAS DataBase Reference
16533-71-4(CAS DataBase Reference)
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Safety Information

Hazard Codes 
Xi
Risk Statements 
36/37/38
Safety Statements 
26-36
WGK Germany 
3
HS Code 
29163990

MSDS

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3,5-Dinitro-4-methylbenzoic acid Usage And Synthesis

Chemical Properties

yellow crystalline powder

Uses

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.

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