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3113-72-2

3113-72-2 Structure

3113-72-2 Structure
IdentificationMore
[Name]

5-Methyl-2-nitrobenzoic acid
[CAS]

3113-72-2
[Synonyms]

2-NITRO-5-METHYLBENZOIC ACID
3-METHYL-6-NITROBENZOIC ACID
5-METHYL-2-NITROBENZOIC ACID
6-NITRO-M-TOLUIC ACID
6-NITRO-M-TOLUYLIC ACID
5-methyl-2-nitro-benzoicaci
6-nitro-p-toluic acid
5-Methyl-2-nitrobenzoic
6-Nitro-m-toluic acid (COOH=1)
5-Methyl-2-nitrobenzoic acid, 98+%
[EINECS(EC#)]

221-481-5
[Molecular Formula]

C8H7NO4
[MDL Number]

MFCD00007368
[Molecular Weight]

181.15
[MOL File]

3113-72-2.mol
Chemical PropertiesBack Directory
[Appearance]

off-white crystalline powder
[Melting point ]

134-136 °C (lit.)
[Boiling point ]

314.24°C (rough estimate)
[density ]

1.4283 (rough estimate)
[refractive index ]

1.5468 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Powder or Crystalline Powder
[pka]

2.21±0.25(Predicted)
[color ]

White to yellow
[Stability:]

Stable. Incompatible with strong oxidizing agents.
[Water Solubility ]

4.7g/L(20 ºC)
[BRN ]

1959031
[InChI]

InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
[InChIKey]

QRRSIFNWHCKMSW-UHFFFAOYSA-N
[SMILES]

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

3113-72-2(CAS DataBase Reference)
[EPA Substance Registry System]

3113-72-2(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[WGK Germany ]

3
[TSCA ]

Yes
[HS Code ]

29163990
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[General Description]

Crystals or very light yellow solid.
[Reactivity Profile]

5-METHYL-2-NITROBENZOIC ACID(3113-72-2) is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.
[Air & Water Reactions]

Insoluble in water.
[Fire Hazard]

Flash point data for this chemical are not available; however, 5-METHYL-2-NITROBENZOIC ACID is probably combustible.
[Chemical Properties]

off-white crystalline powder
[Uses]

5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.
Spectrum DetailBack Directory
[Spectrum Detail]

5-Methyl-2-nitrobenzoic acid(3113-72-2)MS
5-Methyl-2-nitrobenzoic acid(3113-72-2)1HNMR
5-Methyl-2-nitrobenzoic acid(3113-72-2)13CNMR
5-Methyl-2-nitrobenzoic acid(3113-72-2)IR1
5-Methyl-2-nitrobenzoic acid(3113-72-2)IR2
5-Methyl-2-nitrobenzoic acid(3113-72-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

5-Methyl-2-nitrobenzoic acid, 98+%(3113-72-2)
[Sigma Aldrich]

3113-72-2(sigmaaldrich)
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