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ChemicalBook--->CAS DataBase List--->13290-96-5

13290-96-5

13290-96-5 Structure

13290-96-5 Structure
IdentificationMore
[Name]

Dimethyl 5-nitroisophthalate
[CAS]

13290-96-5
[Synonyms]

5-NITRO DIMETHYL ISOPHTHALATE
5-NITROISOPHTHALIC ACID DIMETHYL ESTER
DIMETHYL 5-NITROBENZENE-1,3-DICARBOXYLATE
DIMETHYL 5-NITROISOPHTHALATE
DIMETHYLNITROISOPHTHALATE-5
NITROISOPHTHALIC-5 ACID DIMETHYL ESTER
3-benzenedicarboxylicacid,5-nitro-dimethylester
5-Nitro-1,3-benzenedicarboxylicaciddimethylester
5-nitro-isophthalicacidimethylester
dimethyl5-nitro-1,3-benzenedicarboxylate
Dimethyl-5-nitrophthalate
Isophthalic acid, 5-nitro-, dimethyl ester
DIMETHYL 5-NITRO-ISO-PHTHALATE PESTANAL
Dimethyl-5itroisophathalate
5-nitrodimethyl-1,3-benzenedicarboxylate
Dimethyl-5–Nitroisophathalate
5-NIPA-DME
5-nitrobenzene-1,3-dicarboxylic acid dimethyl ester
5-nitro-isophtalic acid dimethyl ester
[EINECS(EC#)]

236-307-3
[Molecular Formula]

C10H9NO6
[MDL Number]

MFCD00008429
[Molecular Weight]

239.18
[MOL File]

13290-96-5.mol
Chemical PropertiesBack Directory
[Appearance]

slightly yellow fine crystalline powder
[Melting point ]

123-125 °C (lit.)
[Boiling point ]

381.83°C (rough estimate)
[density ]

1.4504 (rough estimate)
[refractive index ]

1.5310 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

soluble in Toluene
[form ]

powder to crystal
[color ]

White to Light yellow
[BRN ]

2140916
[InChI]

InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
[InChIKey]

GGTSJKFPGKFLCZ-UHFFFAOYSA-N
[SMILES]

C1(C(OC)=O)=CC([N+]([O-])=O)=CC(C(OC)=O)=C1
[CAS DataBase Reference]

13290-96-5(CAS DataBase Reference)
[NIST Chemistry Reference]

1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester(13290-96-5)
[EPA Substance Registry System]

13290-96-5(EPA Substance)
Questions And AnswerBack Directory
[Uses]

Dimethyl 5-Nitroisophthalate is a useful chemical in organic synthesis.
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
[RIDADR ]

UN 2811
[WGK Germany ]

2
[RTECS ]

CZ4340000
[TSCA ]

Yes
[HS Code ]

29173990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

5-Nitroisophthalic acid-->Methanol
[Preparation Products]

Methyl 5-nitroisophthalate-->Dimethyl 5-aminoisophthalate-->5-NITROISOPHTHALALDEHYDE
Hazard InformationBack Directory
[Chemical Properties]

slightly yellow fine crystalline powder
[Synthesis]

Methanol

67-56-1

5-Nitroisophthalic acid

618-88-2

Dimethyl 5-nitroisophthalate

13290-96-5

In a 100 mL three-necked round-bottomed flask equipped with a condenser tube, an electric stirrer and a thermometer, 5.0 g of 5-nitroisophthalic acid and 33.3 mL of methanol were added sequentially. The mixture was stirred under nitrogen protection at room temperature for about 3 minutes until the solid was completely dissolved to give a colorless transparent solution. Subsequently, 1.0 mL of concentrated sulfuric acid was slowly added dropwise and heated to reflux, and after the reaction for about 3 hours, white solid precipitation was observed. The progress of the reaction was monitored by thin layer chromatography (TLC, unfolding agent ratio of dichloromethane:methanol=10:1). Upon completion of the reaction, it was cooled to room temperature, crystals were precipitated and the solid product was collected by filtration. The filter cake was washed with deionized water and finally mixed with a small amount of water and dried to obtain dimethyl 5-nitroisophthalate. The product yield was 98%.

[References]

[1] Patent: CN105254521, 2016, A. Location in patent: Paragraph 0025
[2] Journal of the Chemical Society, 1905, vol. 87, p. 1265
[3] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 491
[4] Patent: US2005/281746, 2005, A1. Location in patent: Page/Page column 15-16
Spectrum DetailBack Directory
[Spectrum Detail]

Dimethyl 5-nitroisophthalate(13290-96-5)MS
Dimethyl 5-nitroisophthalate(13290-96-5)1HNMR
Dimethyl 5-nitroisophthalate(13290-96-5)13CNMR
Dimethyl 5-nitroisophthalate(13290-96-5)IR1
Dimethyl 5-nitroisophthalate(13290-96-5)IR2
Dimethyl 5-nitroisophthalate(13290-96-5)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

Dimethyl 5-nitroisophthalate, 98+%(13290-96-5)
[Sigma Aldrich]

13290-96-5(sigmaaldrich)
[TCI AMERICA]

5-Nitroisophthalic Acid Dimethyl Ester,>98.0%(GC)(13290-96-5)
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