파라-톨룰일산

P-토루산 · 파라-톨룰일산 · p-톨루산 · 4-METHYLBENZOIC ACID · PTLA · 4-TOLUIC ACID · p-Tolylcarboxylic acid · p-toluic

식별자 및 물리적 특성

CAS No.	99-94-5
분자식	C8H8O2
평균 분자량	136.15 g/mol
단동위원소 질량	136.0524295 g/mol
SMILES	Cc1ccc(C(=O)O)cc1
InChIKey	LPNBBFKOUUSUDB-UHFFFAOYSA-N
PubChem CID	7470
ChEMBL	CHEMBL21708
ChEBI	CHEBI:36635
EC No.	202-803-3
DTXSID	DTXSID6021618
현지명	파라-톨룰일산

화학 및 물리적 성질

XLogP	2.3
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	123
물질 분류	Other Classes -> Organic Acids
SpringerMaterials Properties	Boiling point
LogP(분배 계수)	2.272.43
용해도	less than 1 mg/mL at 66 °F (NTP, 1992)0.34 mg/mL at 25 °C0.3g/L
끓는 점	525 to 527 °F at 760 mmHg (NTP, 1992)274-275 °C (lit.)
녹는점	356 to 360 °F (NTP, 1992)181 °C177-180 °C (lit.)
증기압	0.0061 [mmHg]0.02 hPa (70 °C)
Physical Description	P-toluic acid is a white powder. Sublimes. (NTP, 1992)Dry PowderWhite solid[CAMEO] White to yellow-brown solid[OECD SIDS] White powder[Alfa Aesar MSDS]
밀도	1,06 g/cm3
굴절률	1.5120 (estimate)
인화점	181°C
저장 조건	Store below +30°C.
물리적 상태	가루
pKa(산도 계수)	4.36(at 25℃)
색상	흰색 ~ 약간 노란색 크림색
pH	3.73(1 mM solution)3.2(10 mM solution)2.69(100 mM solution)
용해도	19ºC에서 <0.1g/100mL
비열	Cp(crystal): 1.24 J/(g·K), at 25℃
Merck	14,9535
BRN	507600
헨리 상수	2.7×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
안정성	안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다.
InChI	1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey	LPNBBFKOUUSUDB-UHFFFAOYSA-N
SMILES	Cc1ccc(cc1)C(O)=O
LogP(분배 계수)	2.44
NIST	Benzoic acid, 4-methyl-(99-94-5)
EPA	Benzoic acid, 4-methyl- (99-94-5)

화학적 성질

colourless crystals or white crystalline powder. Slightly soluble in water; soluble in alcohol and ether. Combustible.

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 2.8% (5 of 180) of reports.WarningH315 (10.6%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Benzoic acid, 4-methyl-Benzoic acid, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/251264-Methylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	SYMPTOMS: Symptoms of exposure to this compound may include skin and eye irritation.
유해성 요약	May cause skin and eye irritationHarmful by ingestion, inhalation, and skin absorption[NTP] A skin sensitizer in human volunteers[OECD SIDS] An irritantHarmful by ingestion[Alfa Aesar MSDS] See Methyl 4-methylbenzoate and Phenylacetic acid.
반응성 그룹	Acids, Carboxylic
Reactivity Profile	P-TOLUIC ACID 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 waterthose 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 it 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

용도

p-Toluic Acid is used as a reagent in the synthesis of several organic compounds including that of 2-aryl-1,3,4-oxadiazole derivatives which are potential antibacterial agents. Also used in the synthesis of 4-(bromomethyl) benzoic acid.