홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

메타-톨루일산

3-Methylbenzoic acid

HCID 7418
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
99-04-7
표준 SMILES
Cc1cccc(C(=O)O)c1
InChIKey
GPSDUZXPYCFOSQ-UHFFFAOYSA-N
분자식
C8H8O2
평균 분자량
136.15 g/mol
단동위원소 질량
136.05242949

개요

M-toluic acid appears as white to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor. (NTP, 1992)

이름 및 식별자

우선 이름
3-Methylbenzoic acid
IUPAC
3-methylbenzoic acid
현지명
메타-톨루일산
영어명
m-Toluic acid
분자식
C8H8O2
분자량
136.15

이름 및 동의어

3-Methylbenzoic acidM-TOLUIC ACID99-04-7m-Toluylic acid3-Toluic acidBenzoic acid, 3-methyl-meta-Toluic acidm-Methylbenzoic acidbeta-Methylbenzoic acidbeta-Bethylbenzoic acidDTXSID10216171UA7K8EEXT
이름 더 보기
메타-톨루익산메타-톨루일산메타-톨루익산m-톨루산3-Methylbenzoicm-toluicm-toluicaciMETA-TOLUATEm-Tlouicacidmeta-toluicacid
NSC-2214DTXCID401617CHEBI:10589RefChem:800396202-723-93-Methyl-Benzoic Acidb-Bethylbenzoate3-methyl-benzoate

데이터베이스 식별자

CAS
99-04-7
PubChem CID
7418
DTXSID
DTXSID1021617
ChEMBL
CHEMBL67450
ChEBI
CHEBI:10589
UNII
1UA7K8EEXT
EC Number
202-723-9
Nikkaji
J47.804K

물성

구조 계산 물성

XLogP
2.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
10
형식 전하
0
복잡도
131

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Organic Acids

Industrial compound

SpringerMaterials PropertiesBoiling point
LogP2.32
Density1.054 at 234 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Boiling Point504 °F at 760 mmHg (sublimes) (NTP, 1992)
Melting Point232 to 235 °F (NTP, 1992)
Vapor Pressure · 2건

1 mmHg at 207 °F (NTP, 1992)

0.00014 [mmHg]

Physical Description · 3건

M-toluic acid appears as white to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor. (NTP, 1992)

Dry Powder

White to yellowish or yellow solid with a sweet floral odor; [CAMEO] Light yellow powder; [Sigma-Aldrich MSDS]

Collision Cross Section131.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1021617]

물리화학적 성질

녹는점
107 · 107-113 °C (lit.)
끓는 점
263 °C · 263 °C (lit.)
밀도
1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
증기압
0.019 Pa · 0.019Pa at 25℃
굴절률
1.509 · 1.509
인화점
150 °C · 150 °C
저장 조건
30 °C · Store below +30°C.
용해도
알코올과 에테르에 용해됩니다.
산도 계수 (pKa)
4.27 · 4.27(at 25℃)
물리적 상태
결정질 고체
색상
약간 노란색에서 베이지색 노란색
냄새
Floral-honey odor
수소이온지수(pH)
3.69 · 3.69(1 mM solution);3.15(10 mM solution);2.64(100 mM solution);
수용성
19 · 19ºC에서 <0.1g/100mL
비열
1.2 J/ · Cp(crystal): 1.2 J/(g·K), at 25℃
Merck
14 · 14,9535
BRN
970526 · 970526
Henry's Law Constant
6.6 · 6.6×100 mol/(m3Pa) at 25℃, Mackay et al. (2006)
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
InChI
1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
GPSDUZXPYCFOSQ-UHFFFAOYSA-N
SMILES
Cc1cccc(c1)C(O)=O
LogP
2.37 · 2.37
NIST
3 · Benzoic acid, 3-methyl-(99-04-7)
EPA
m-Toluic acid (99-04-7)

화학적 성질

White to yellowish crystals. Ionization constant 5.3 × 105. Slightly soluble in water; soluble in alcohol and ether. Combustible.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 22.9% (32 of 140) of reports.

Danger

H302 (34.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 140 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Benzoic acid, 3-methyl-

Benzoic acid, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 3-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)

REACH registered substance: m-toluic acid (EC: 202-723-9)

3-Methylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure may include irritation of the skin and eyes.
Hazards Summary · 1건

Causes muscle weakness, respiratory depression, and nausea in oral lethal-dose studies of mice; [RTECS] Not considered a skin irritant; Potential sensitizer; Oral repeated dose study of rats produced changes in hematology and increased relative pituitary weight in males and increased relative and absolute liver weights (with corresponding histopathology) in females at 1,000 mg/mg/day (histological changes also observed in 300 mg/kg/day females); No evidence of reproductive or developmental toxicity; [OECD SIDS: m-Toluic acid - 2003] Harmful by ingestion; [Sigma-Aldrich MSDS] Search for (99-04-7[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]

Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

M-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 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 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; like other acids, they often catalyze (increase the rate of) chemical reactions. This chemical is incompatible with strong oxidizers. (NTP, 1992)

Air and Water ReactionsFine dust dispensed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust explosion hazard. (NTP, 1992). Insoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (34.3%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
XU1200000
독성
LD50 orally in Rabbit: 7000 mg/kg
HS 번호
29163900
risk_code
22
hazard_code
Xn
safety_code
22-24/25-36
자연 발화 온도
500 °C
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed primarily as an intermediate for the insect repellent DEET; About 1% used to make a plastic stabilizer; [OECD SIDS: m-Toluic acid - 2003]
U.S. Production2023: 1,000,000 - <8,500,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzoic acid, 3-methyl-: ACTIVE

응용 분야 · 3건

개요m-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.

용도m-Toluic acid is used as a reagent in the preparation of hybrid molecules containing oxadiazole and thiadiazole bearing Schiff base moiety as it has antitumor activities.

일반 설명White to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor.

상·하류 제품 정보

상류 원료

1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid3-자일렌2-Bromo-3-methylbenzoic acid알파-3-디메틸벤질알코올Lithium formate hydrate메틸(3-벤질)알코올

하류 제품

METHYL3-((PYRROLIDIN-1-YL)METHYL)벤조에이트3-(4-메틸피페라진-1-일메틸)벤조산3-카르복시벤즈알데히드Methyl 3-(morpholinomethyl)benzoate ,98%3-벤조일페닐아세트산3-Methylbenzophenone3-(브로모메틸)벤조산디트2-Amino-5-chloro-3-methylbenzoic acid5-Methyl-2-nitrobenzoic acid3-Methyl-4-nitrobenzoic acidEthyl 3-methylbenzoateBenzoic acid, 2,6-diiodo-3-methyl-2-Iodo-5-methylbenzoic acidMethyl 3-methyl-4-nitrobenzoate

추가 설명

정의ChEBI: M-toluic acid is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.

관련 반응

76건
반응 기록 만들기
HRID 37185 반응식
HRID 37185반응물로uspto-grants-1995_05
HRID 42255 반응식
HRID 42255반응물로uspto-grants-2013_09
HRID 73955 반응식
HRID 73955반응물로uspto-grants-2014_09
HRID 86328 반응식
HRID 86328반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 107333 반응식
HRID 107333반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119857 반응식
HRID 119857반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 122480 반응식
HRID 122480반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 142135 반응식
HRID 142135반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 10 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기