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99-04-7

99-04-7 Structure

99-04-7 Structure
IdentificationMore
[Name]

m-Toluic acid
[CAS]

99-04-7
[Synonyms]

3-METHYLBENZOIC ACID
3-TOLUIC ACID
AKOS BBS-00003734
beta-methylbenzoic acid
METHYLBENZOIC(M-) ACID
M-METHYLBENZOIC ACID
M-TOLUIC ACID
M-TOLUYLIC ACID
RARECHEM AL BO 0048
3-methyl-benzoicaci
Benzoicacid,3-methyl-
meta-Toluic acid
meta-toluicacid
m-Tlouicacid
m-toluic
M-ToluicAcid>98%
META-TOLUIC ACID FOR SYNTHESIS
m-Toluicacid,99%
3-Methylbenzoic
META-TOLUATE
[EINECS(EC#)]

202-723-9
[Molecular Formula]

C8H8O2
[MDL Number]

MFCD00002523
[Molecular Weight]

136.15
[MOL File]

99-04-7.mol
Chemical PropertiesBack Directory
[Appearance]

off-white crystalline solid
[Appearance]

White to yellowish crystals. Ionization constant 5.3 × 10?5. Slightly soluble in water; soluble in alcohol and ether. Combustible.
[Melting point ]

107-113 °C (lit.)
[mp ]

108 °C
[Boiling point ]

263 °C (lit.)
[bp ]

263 °C(lit.)
[density ]

1.054 g/mL at 25 °C(lit.)
[refractive index ]

1.509
[Fp ]

150 °C
[storage temp. ]

Store below +30°C.
[solubility ]

Soluble in alcohol and ether.
[pka]

4.27(at 25℃)
[form ]

Crystalline Solid
[color ]

Slightly yellow to beige-yellow
[Stability:]

Stable. Combustible. Incompatible with strong oxidizing agents.
[PH]

3.4 (H2O, 20℃)(saturated solution)
[Water Solubility ]

<0.1 g/100 mL at 19 ºC
[Merck ]

14,9535
[BRN ]

970526
[InChIKey]

GPSDUZXPYCFOSQ-UHFFFAOYSA-N
[Uses]

Organic synthesis, to form N,N-diethyl-mtoluamide, a broad-spectrum insect repellent.
[CAS DataBase Reference]

99-04-7(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzoic acid, 3-methyl-(99-04-7)
[EPA Substance Registry System]

99-04-7(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R22:Harmful if swallowed.
[Safety Statements ]

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

3
[RTECS ]

XU1200000
[Autoignition Temperature]

500 °C
[TSCA ]

Yes
[HS Code ]

29163900
[Toxicity]

LD50 orally in Rabbit: 7000 mg/kg
Raw materials And Preparation ProductsBack Directory
【Raw materials】

m-Xylene-->1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid-->2-Bromo-3-methylbenzoic acid-->alpha-3-dimethylbenzyl alcohol-->LITHIUM FORMATE MONOHYDRATE 98-->3-Methylbenzyl alcohol
【Preparation Products】

3-Carboxybenzaldehyde-->3-(4-Methylpiperazin-1-ylmethyl)benzoic acid-->Methyl 3-(morpholinomethyl)benzoate ,98%-->METHYL 3-((PYRROLIDIN-1-YL)METHYL)BENZOATE-->3-(BROMOMETHYL)BENZOIC ACID-->3-BENZOYLPHENYLACETIC ACID-->3-Methylbenzophenone-->2-Amino-5-chloro-3-methylbenzoic acid-->N,N-Diethyl-m-toluamide-->5-Methyl-2-nitrobenzoic acid-->3-Methyl-4-nitrobenzoic acid-->Ethyl 3-methylbenzoate-->Benzoic acid, 2,6-diiodo-3-methyl--->2-IODO-5-METHYLBENZOIC ACID-->Methyl 3-methyl-4-nitrobenzoate
Hazard InformationBack Directory
[General Description]

White to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor.
[Reactivity Profile]

M-TOLUIC ACID(99-04-7) is a 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. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in M-TOLUIC ACID(99-04-7) to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions. This chemical is incompatible with strong oxidizers.
[Air & Water Reactions]

Fine dust dispensed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust explosion hazard. . Insoluble in water.
[Fire Hazard]

Flash point data for this chemical are not available; however, M-TOLUIC ACID is probably combustible.
[Chemical Properties]

White to yellowish crystals. Ionization constant 5.3 × 10?5. Slightly soluble in water; soluble in alcohol and ether. Combustible.
[Definition]

ChEBI: A methylbenzoic acid carrying a methyl substituent at position 3.
[Synthesis Reference(s)]

Tetrahedron, 51, p. 4991, 1995 DOI: 10.1016/0040-4020(95)98696-F
Tetrahedron Letters, 32, p. 5931, 1991 DOI: 10.1016/S0040-4039(00)79429-9
[Purification Methods]

Crystallise the acid from water. [Beilstein 9 IV 1712.] Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008]. The S-benzylisothiuronium salt has m 140o (from aqueous EtOH).
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3-Methylbenzoic acid(99-04-7).msds
Questions and Answers (Q&A)Back Directory
[Description]

m-toluic acid (MTA) , also known as 3-Methylbenzoic acid or m-Toluate, is a benzoic acid derivative having a floral honey odour. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic acid occurs naturally in many plants and its name was also derived from a plant source i.e. Gum benzoin. Although it is used as precursor to plasticizers, preservatives such as sodium benzoate, it also has wide application in many pharmaceutical preparations meant for treatment of fungal skin diseases, topical antiseptics, expectorants, analgesics and decongestants. The benzoic acid derivatives are also very useful due to their bacteriostatic and fragrant properties.
MTA is used as intermediate in various chemical reactions, MTA is used as a chemical intermediate in manufacturing of insect repellent and plastic stabilizer in the chemical industry. It is also used in the production of various chemicals like 3-carboxybenzaldehyde, 3-benzoylphenylacetic acid, 3-methylbenzophenone, and N,N-diethyl- 3-methylbenzamide etc.. It is a main component of N,N-diethylm-toluamide, commonly known as DEET, which is first insect repellent that can be applied to skin or clothing and provide protection against mosquitoes and other biting insects.
Spectrum DetailBack Directory
[Spectrum Detail]

m-Toluic acid(99-04-7)MS
m-Toluic acid(99-04-7)1HNMR
m-Toluic acid(99-04-7)13CNMR
m-Toluic acid(99-04-7)IR1
m-Toluic acid(99-04-7)IR2
m-Toluic acid(99-04-7)IR3
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

m-Toluic acid, 99%(99-04-7)
[Alfa Aesar]

m-Toluic acid, 99%(99-04-7)
[Sigma Aldrich]

99-04-7(sigmaaldrich)
[TCI AMERICA]

m-Toluic Acid,>98.0%(T)(99-04-7)
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